N-[2-(2-chlorophenyl)-1-[1-(quinolin-8-ylmethyl)piperidin-4-yl]ethyl]-N-methylfuran-2-carboxamide

• ChemBase编号: 836710
• 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(Cc2c3ncccc3ccc2)CC1)C)c1occc1
• Canonical SMILES: O=C(N(C(C1CCN(CC1)Cc1cccc2c1nccc2)Cc1ccccc1Cl)C)c1ccco1
• InChI: InChI=1S/C29H30ClN3O2/c1-32(29(34)27-12-6-18-35-27)26(19-23-7-2-3-11-25(23)30)21-13-16-33(17-14-21)20-24-9-4-8-22-10-5-15-31-28(22)24/h2-12,15,18,21,26H,13-14,16-17,19-20H2,1H3
• InChIKey: CVEZZMGMRYRCKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-chlorophenyl)-1-[1-(quinolin-8-ylmethyl)piperidin-4-yl]ethyl]-N-methylfuran-2-carboxamide
• IUPAC传统名: N-[2-(2-chlorophenyl)-1-[1-(quinolin-8-ylmethyl)piperidin-4-yl]ethyl]-N-methylfuran-2-carboxamide
• 别名: N-{2-(2-chlorophenyl)-1-[1-(8-quinolinylmethyl)-4-piperidinyl]ethyl}-N-methyl-2-furamide

理论计算性质

Provided by Chembridge

• LOG S: -5.26
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 0
• Log P: 4.72

JChem

• 摩尔折射率: 139.9663 cm^3
• 极化性: 55.07831 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
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1690624
• LogD (pH = 7.4): 3.7554877
• Log P: 5.3779655