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

• ChemBase编号: 415837
• 分子式: C33H32FN3O4
• 平均质量: 553.6232832
• 单一同位素质量: 553.23768474
• SMILES: c1(c(CN(C(=O)c2c(F)cccc2)Cc2cc3c(OCO3)cc2)cc2c(n1)cc1c(c2)CCC1)N1CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)c1nc2cc3CCCc3cc2cc1CN(C(=O)c1ccccc1F)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C33H32FN3O4/c34-28-7-2-1-6-27(28)33(39)37(18-21-8-9-30-31(14-21)41-20-40-30)19-25-16-24-15-22-4-3-5-23(22)17-29(24)35-32(25)36-12-10-26(38)11-13-36/h1-2,6-9,14-17,26,38H,3-5,10-13,18-20H2
• InChIKey: RMAOGWKEMPEVIQ-UHFFFAOYSA-N

名称和登记号

名称

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

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): 5.1206937
• LogD (pH = 7.4): 5.6577377
• Log P: 5.672021
• 摩尔折射率: 155.4072 cm^3
• 极化性: 59.622158 Å^3
• 极化表面积: 75.13 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.84
• LOG S: -7.19
• 极化表面积: 75.13 Å^2
• 可自由旋转的化学键: 6