N-[2-(dimethylamino)ethyl]-N-({1-[(2-fluorophenyl)methyl]piperidin-3-yl}methyl)quinoline-3-carboxamide

• ChemBase编号: 448587
• 分子式: C27H33FN4O
• 平均质量: 448.5755232
• 单一同位素质量: 448.26383992
• SMILES: c1(C(=O)N(CC2CN(Cc3c(F)cccc3)CCC2)CCN(C)C)cc2c(nc1)cccc2
• Canonical SMILES: CN(CCN(C(=O)c1cnc2c(c1)cccc2)CC1CCCN(C1)Cc1ccccc1F)C
• InChI: InChI=1S/C27H33FN4O/c1-30(2)14-15-32(27(33)24-16-22-9-4-6-12-26(22)29-17-24)19-21-8-7-13-31(18-21)20-23-10-3-5-11-25(23)28/h3-6,9-12,16-17,21H,7-8,13-15,18-20H2,1-2H3
• InChIKey: LQVSACKBRQBKKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-N-({1-[(2-fluorophenyl)methyl]piperidin-3-yl}methyl)quinoline-3-carboxamide
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-N-({1-[(2-fluorophenyl)methyl]piperidin-3-yl}methyl)quinoline-3-carboxamide
• 别名: N-[2-(dimethylamino)ethyl]-N-{[1-(2-fluorobenzyl)-3-piperidinyl]methyl}-3-quinolinecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.4950231
• LogD (pH = 7.4): 2.0274565
• Log P: 3.843676
• 摩尔折射率: 131.8695 cm^3
• 极化性: 51.61836 Å^3
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.17
• LOG S: -3.07
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 7