N-(1-{1-[(2-chlorophenyl)methyl]piperidin-4-yl}-2-phenylethyl)-N-cyclopropylpyridine-2-carboxamide

• ChemBase编号: 453661
• 分子式: C29H32ClN3O
• 平均质量: 474.03688
• 单一同位素质量: 473.22339034
• SMILES: N(C(=O)c1ncccc1)(C(C1CCN(Cc2c(Cl)cccc2)CC1)Cc1ccccc1)C1CC1
• Canonical SMILES: Clc1ccccc1CN1CCC(CC1)C(N(C(=O)c1ccccn1)C1CC1)Cc1ccccc1
• InChI: InChI=1S/C29H32ClN3O/c30-26-11-5-4-10-24(26)21-32-18-15-23(16-19-32)28(20-22-8-2-1-3-9-22)33(25-13-14-25)29(34)27-12-6-7-17-31-27/h1-12,17,23,25,28H,13-16,18-21H2
• InChIKey: LVTYKQPHMCQFHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{1-[(2-chlorophenyl)methyl]piperidin-4-yl}-2-phenylethyl)-N-cyclopropylpyridine-2-carboxamide
• IUPAC传统名: N-(1-{1-[(2-chlorophenyl)methyl]piperidin-4-yl}-2-phenylethyl)-N-cyclopropylpyridine-2-carboxamide
• 别名: N-{1-[1-(2-chlorobenzyl)-4-piperidinyl]-2-phenylethyl}-N-cyclopropyl-2-pyridinecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.302826
• LogD (pH = 7.4): 5.069546
• Log P: 5.7938066
• 摩尔折射率: 138.3364 cm^3
• 极化性: 53.6567 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.91
• LOG S: -4.73
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 8