N-[2-(3-methoxyphenyl)-1-[1-(quinoline-2-carbonyl)piperidin-4-yl]ethyl]-N-methylcyclopropanecarboxamide

• ChemBase编号: 682606
• 分子式: C29H33N3O3
• 平均质量: 471.59062
• 单一同位素质量: 471.25219193
• SMILES: C(=O)(N(C(Cc1cc(OC)ccc1)C1CCN(C(=O)c2nc3c(cc2)cccc3)CC1)C)C1CC1
• Canonical SMILES: COc1cccc(c1)CC(N(C(=O)C1CC1)C)C1CCN(CC1)C(=O)c1ccc2c(n1)cccc2
• InChI: InChI=1S/C29H33N3O3/c1-31(28(33)23-10-11-23)27(19-20-6-5-8-24(18-20)35-2)22-14-16-32(17-15-22)29(34)26-13-12-21-7-3-4-9-25(21)30-26/h3-9,12-13,18,22-23,27H,10-11,14-17,19H2,1-2H3
• InChIKey: VGOCAMXWCSMFSN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3-methoxyphenyl)-1-[1-(quinoline-2-carbonyl)piperidin-4-yl]ethyl]-N-methylcyclopropanecarboxamide
• IUPAC传统名: N-[2-(3-methoxyphenyl)-1-[1-(quinoline-2-carbonyl)piperidin-4-yl]ethyl]-N-methylcyclopropanecarboxamide
• 别名: N-{2-(3-methoxyphenyl)-1-[1-(2-quinolinylcarbonyl)-4-piperidinyl]ethyl}-N-methylcyclopropanecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.2240663
• LogD (pH = 7.4): 4.2240705
• Log P: 4.2240705
• 摩尔折射率: 135.9196 cm^3
• 极化性: 53.753994 Å^3
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.72
• LOG S: -5.34
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 6