(2E)-N-(2H-1,3-benzodioxol-5-ylmethyl)-3-(3-fluorophenyl)-N-{[2-(4-hydroxypiperidin-1-yl)-6H,7H,8H-cyclopenta[g]quinolin-3-yl]methyl}prop-2-enamide

• ChemBase编号: 464371
• 分子式: C35H34FN3O4
• 平均质量: 579.6605632
• 单一同位素质量: 579.2533348
• SMILES: c1(c(CN(C(=O)/C=C/c2cc(F)ccc2)Cc2cc3c(OCO3)cc2)cc2c(n1)cc1c(c2)CCC1)N1CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)c1nc2cc3CCCc3cc2cc1CN(C(=O)/C=C/c1cccc(c1)F)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C35H34FN3O4/c36-29-6-1-3-23(15-29)8-10-34(41)39(20-24-7-9-32-33(16-24)43-22-42-32)21-28-18-27-17-25-4-2-5-26(25)19-31(27)37-35(28)38-13-11-30(40)12-14-38/h1,3,6-10,15-19,30,40H,2,4-5,11-14,20-22H2/b10-8+
• InChIKey: RSXORADKUWGBLU-CSKARUKUSA-N

名称和登记号

名称

• IUPAC标准名: (2E)-N-(2H-1,3-benzodioxol-5-ylmethyl)-3-(3-fluorophenyl)-N-{[2-(4-hydroxypiperidin-1-yl)-6H,7H,8H-cyclopenta[g]quinolin-3-yl]methyl}prop-2-enamide
• IUPAC传统名: (2E)-N-(2H-1,3-benzodioxol-5-ylmethyl)-3-(3-fluorophenyl)-N-{[2-(4-hydroxypiperidin-1-yl)-6H,7H,8H-cyclopenta[g]quinolin-3-yl]methyl}prop-2-enamide
• 别名: (2E)-N-(1,3-benzodioxol-5-ylmethyl)-3-(3-fluorophenyl)-N-{[2-(4-hydroxy-1-piperidinyl)-7,8-dihydro-6H-cyclopenta[g]quinolin-3-yl]methyl}acrylamide

理论计算性质

JChem

• Acid pKa: 15.177715
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 5.6259494
• LogD (pH = 7.4): 6.1629953
• Log P: 6.1772785
• 摩尔折射率: 165.1529 cm^3
• 极化性: 63.351368 Å^3
• 极化表面积: 75.13 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 5.86
• LOG S: -8.1
• 极化表面积: 75.13 Å^2
• 可自由旋转的化学键: 7