N-benzyl-2-(4-{4-[methyl(quinolin-5-ylmethyl)amino]piperidin-1-yl}phenyl)acetamide

• ChemBase编号: 637670
• 分子式: C31H34N4O
• 平均质量: 478.62786
• 单一同位素质量: 478.27326173
• SMILES: N1(c2ccc(CC(=O)NCc3ccccc3)cc2)CCC(N(Cc2c3c(nccc3)ccc2)C)CC1
• Canonical SMILES: O=C(Cc1ccc(cc1)N1CCC(CC1)N(Cc1cccc2c1cccn2)C)NCc1ccccc1
• InChI: InChI=1S/C31H34N4O/c1-34(23-26-9-5-11-30-29(26)10-6-18-32-30)27-16-19-35(20-17-27)28-14-12-24(13-15-28)21-31(36)33-22-25-7-3-2-4-8-25/h2-15,18,27H,16-17,19-23H2,1H3,(H,33,36)
• InChIKey: XYZFRQDVBZKOHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-2-(4-{4-[methyl(quinolin-5-ylmethyl)amino]piperidin-1-yl}phenyl)acetamide
• IUPAC传统名: N-benzyl-2-(4-{4-[methyl(quinolin-5-ylmethyl)amino]piperidin-1-yl}phenyl)acetamide
• 别名: N-benzyl-2-(4-{4-[methyl(5-quinolinylmethyl)amino]-1-piperidinyl}phenyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.764982
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3068619
• LogD (pH = 7.4): 2.2663593
• Log P: 4.7691784
• 摩尔折射率: 147.1107 cm^3
• 极化性: 57.789898 Å^3
• 极化表面积: 48.47 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: 3
• 质子供体: 1
• Log P: 4.62
• LOG S: -6.18
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 8