N-cyclopropyl-N-(1-{1-[(2-ethoxyphenyl)methyl]piperidin-4-yl}-2-phenylethyl)pyridine-2-carboxamide

• ChemBase编号: 591659
• 分子式: C31H37N3O2
• 平均质量: 483.64438
• 单一同位素质量: 483.28857744
• SMILES: N(C(=O)c1ncccc1)(C(C1CCN(Cc2c(OCC)cccc2)CC1)Cc1ccccc1)C1CC1
• Canonical SMILES: CCOc1ccccc1CN1CCC(CC1)C(N(C(=O)c1ccccn1)C1CC1)Cc1ccccc1
• InChI: InChI=1S/C31H37N3O2/c1-2-36-30-14-7-6-12-26(30)23-33-20-17-25(18-21-33)29(22-24-10-4-3-5-11-24)34(27-15-16-27)31(35)28-13-8-9-19-32-28/h3-14,19,25,27,29H,2,15-18,20-23H2,1H3
• InChIKey: WLHWVCFXNAWMDG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.635031
• LogD (pH = 7.4): 4.4040866
• Log P: 5.388899
• 摩尔折射率: 144.7434 cm^3
• 极化性: 56.16563 Å^3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.65
• LOG S: -4.61
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 8