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

• ChemBase编号: 423791
• 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)c2cc(F)ccc2)Cc2cc3c(OCO3)cc2)cc2c(n1)cc1c(c2)CCC1)N1CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)c1nc2cc3CCCc3cc2cc1CN(C(=O)c1cccc(c1)F)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C33H32FN3O4/c34-27-6-2-5-24(16-27)33(39)37(18-21-7-8-30-31(13-21)41-20-40-30)19-26-15-25-14-22-3-1-4-23(22)17-29(25)35-32(26)36-11-9-28(38)10-12-36/h2,5-8,13-17,28,38H,1,3-4,9-12,18-20H2
• InChIKey: NIXSCZPXTKMWLY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2H-1,3-benzodioxol-5-ylmethyl)-3-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)-3-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)-3-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: 59.620686 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: -6.54
• 极化表面积: 75.13 Å^2
• 可自由旋转的化学键: 6