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

• ChemBase编号: 550890
• 分子式: C36H39N3O5
• 平均质量: 593.71196
• 单一同位素质量: 593.28897136
• SMILES: c1(c(CN(C(=O)CCc2c(OC)cccc2)Cc2cc3c(OCO3)cc2)cc2c(n1)cc1c(c2)CCC1)N1CCC(CC1)O
• Canonical SMILES: COc1ccccc1CCC(=O)N(Cc1cc2cc3CCCc3cc2nc1N1CCC(CC1)O)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C36H39N3O5/c1-42-32-8-3-2-5-25(32)10-12-35(41)39(21-24-9-11-33-34(17-24)44-23-43-33)22-29-19-28-18-26-6-4-7-27(26)20-31(28)37-36(29)38-15-13-30(40)14-16-38/h2-3,5,8-9,11,17-20,30,40H,4,6-7,10,12-16,21-23H2,1H3
• InChIKey: ZSJKQFJQTRFRSW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.177715
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 5.2450004
• LogD (pH = 7.4): 5.7820964
• Log P: 5.796382
• 摩尔折射率: 170.3064 cm^3
• 极化性: 66.39223 Å^3
• 极化表面积: 84.36 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 5.23
• LOG S: -7.44
• 极化表面积: 84.36 Å^2
• 可自由旋转的化学键: 8