N-{1-[1-(2,3-dimethoxybenzoyl)piperidin-4-yl]-2-phenylethyl}-N-methylpyridine-2-carboxamide

• ChemBase编号: 795102
• 分子式: C29H33N3O4
• 平均质量: 487.59002
• 单一同位素质量: 487.24710655
• SMILES: c1(C(=O)N2CCC(C(N(C(=O)c3ncccc3)C)Cc3ccccc3)CC2)c(c(OC)ccc1)OC
• Canonical SMILES: COc1cccc(c1OC)C(=O)N1CCC(CC1)C(N(C(=O)c1ccccn1)C)Cc1ccccc1
• InChI: InChI=1S/C29H33N3O4/c1-31(29(34)24-13-7-8-17-30-24)25(20-21-10-5-4-6-11-21)22-15-18-32(19-16-22)28(33)23-12-9-14-26(35-2)27(23)36-3/h4-14,17,22,25H,15-16,18-20H2,1-3H3
• InChIKey: HWBIRFGPFRWKQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[1-(2,3-dimethoxybenzoyl)piperidin-4-yl]-2-phenylethyl}-N-methylpyridine-2-carboxamide
• IUPAC传统名: N-{1-[1-(2,3-dimethoxybenzoyl)piperidin-4-yl]-2-phenylethyl}-N-methylpyridine-2-carboxamide
• 别名: N-{1-[1-(2,3-dimethoxybenzoyl)-4-piperidinyl]-2-phenylethyl}-N-methyl-2-pyridinecarboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.765435
• LogD (pH = 7.4): 3.7654505
• Log P: 3.7654507
• 摩尔折射率: 139.5759 cm^3
• 极化性: 53.331215 Å^3
• 极化表面积: 71.97 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.37
• LOG S: -4.71
• 极化表面积: 71.97 Å^2
• 可自由旋转的化学键: 6