N-cyclopropyl-N-(1-{1-[(4-methoxy-3-methylphenyl)methyl]piperidin-4-yl}-2-phenylethyl)pyridine-2-carboxamide

• ChemBase编号: 568331
• 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(Cc2cc(c(cc2)OC)C)CC1)Cc1ccccc1)C1CC1
• Canonical SMILES: COc1ccc(cc1C)CN1CCC(CC1)C(N(C(=O)c1ccccn1)C1CC1)Cc1ccccc1
• InChI: InChI=1S/C31H37N3O2/c1-23-20-25(11-14-30(23)36-2)22-33-18-15-26(16-19-33)29(21-24-8-4-3-5-9-24)34(27-12-13-27)31(35)28-10-6-7-17-32-28/h3-11,14,17,20,26-27,29H,12-13,15-16,18-19,21-22H2,1-2H3
• InChIKey: JSHAWIFTLLBPKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-N-(1-{1-[(4-methoxy-3-methylphenyl)methyl]piperidin-4-yl}-2-phenylethyl)pyridine-2-carboxamide
• IUPAC传统名: N-cyclopropyl-N-(1-{1-[(4-methoxy-3-methylphenyl)methyl]piperidin-4-yl}-2-phenylethyl)pyridine-2-carboxamide
• 别名: N-cyclopropyl-N-{1-[1-(4-methoxy-3-methylbenzyl)-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): 2.551271
• LogD (pH = 7.4): 4.268908
• Log P: 5.545512
• 摩尔折射率: 145.036 cm^3
• 极化性: 56.087547 Å^3
• 极化表面积: 45.67 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: 4
• 质子供体: 0
• Log P: 4.62
• LOG S: -4.82
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 8