N-cyclopropyl-N-{2-phenyl-1-[1-(2-phenylpropyl)piperidin-4-yl]ethyl}pyridine-2-carboxamide

• ChemBase编号: 476647
• 分子式: C31H37N3O
• 平均质量: 467.64498
• 单一同位素质量: 467.29366282
• SMILES: N(C(=O)c1ncccc1)(C(C1CCN(CC(c2ccccc2)C)CC1)Cc1ccccc1)C1CC1
• Canonical SMILES: CC(c1ccccc1)CN1CCC(CC1)C(N(C(=O)c1ccccn1)C1CC1)Cc1ccccc1
• InChI: InChI=1S/C31H37N3O/c1-24(26-12-6-3-7-13-26)23-33-20-17-27(18-21-33)30(22-25-10-4-2-5-11-25)34(28-15-16-28)31(35)29-14-8-9-19-32-29/h2-14,19,24,27-28,30H,15-18,20-23H2,1H3
• InChIKey: BGWSLEOHIYNAMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-N-{2-phenyl-1-[1-(2-phenylpropyl)piperidin-4-yl]ethyl}pyridine-2-carboxamide
• IUPAC传统名: N-cyclopropyl-N-{2-phenyl-1-[1-(2-phenylpropyl)piperidin-4-yl]ethyl}pyridine-2-carboxamide
• 别名: N-cyclopropyl-N-{2-phenyl-1-[1-(2-phenylpropyl)-4-piperidinyl]ethyl}-2-pyridinecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.45854
• LogD (pH = 7.4): 3.7445617
• Log P: 5.843396
• 摩尔折射率: 142.7582 cm^3
• 极化性: 55.440567 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 9
• 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: -5.13
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 9