N-[2-(2-chlorophenyl)-1-[1-(quinolin-6-ylmethyl)piperidin-4-yl]ethyl]-N-methylfuran-2-carboxamide

• ChemBase编号: 551239
• 分子式: C29H30ClN3O2
• 平均质量: 488.0204
• 单一同位素质量: 487.2026549
• SMILES: C(=O)(N(C(Cc1c(Cl)cccc1)C1CCN(Cc2cc3c(nccc3)cc2)CC1)C)c1occc1
• Canonical SMILES: O=C(N(C(C1CCN(CC1)Cc1ccc2c(c1)cccn2)Cc1ccccc1Cl)C)c1ccco1
• InChI: InChI=1S/C29H30ClN3O2/c1-32(29(34)28-9-5-17-35-28)27(19-23-6-2-3-8-25(23)30)22-12-15-33(16-13-22)20-21-10-11-26-24(18-21)7-4-14-31-26/h2-11,14,17-18,22,27H,12-13,15-16,19-20H2,1H3
• InChIKey: QEKNMULRQFTLAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-chlorophenyl)-1-[1-(quinolin-6-ylmethyl)piperidin-4-yl]ethyl]-N-methylfuran-2-carboxamide
• IUPAC传统名: N-[2-(2-chlorophenyl)-1-[1-(quinolin-6-ylmethyl)piperidin-4-yl]ethyl]-N-methylfuran-2-carboxamide
• 别名: N-{2-(2-chlorophenyl)-1-[1-(6-quinolinylmethyl)-4-piperidinyl]ethyl}-N-methyl-2-furamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2513509
• LogD (pH = 7.4): 3.9233701
• Log P: 5.3779655
• 摩尔折射率: 139.9663 cm^3
• 极化性: 55.07724 Å^3
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.72
• LOG S: -5.42
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 7