N-(1-{1-[(2,5-dimethylphenyl)methyl]piperidin-4-yl}-2-(3-methoxyphenyl)ethyl)-N-methylpyridine-2-carboxamide

• ChemBase编号: 329282
• 分子式: C30H37N3O2
• 平均质量: 471.63368
• 单一同位素质量: 471.28857744
• SMILES: C(=O)(N(C(Cc1cc(OC)ccc1)C1CCN(Cc2c(ccc(c2)C)C)CC1)C)c1ncccc1
• Canonical SMILES: COc1cccc(c1)CC(N(C(=O)c1ccccn1)C)C1CCN(CC1)Cc1cc(C)ccc1C
• InChI: InChI=1S/C30H37N3O2/c1-22-11-12-23(2)26(18-22)21-33-16-13-25(14-17-33)29(20-24-8-7-9-27(19-24)35-4)32(3)30(34)28-10-5-6-15-31-28/h5-12,15,18-19,25,29H,13-14,16-17,20-21H2,1-4H3
• InChIKey: MZLXBDMCSRBFHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{1-[(2,5-dimethylphenyl)methyl]piperidin-4-yl}-2-(3-methoxyphenyl)ethyl)-N-methylpyridine-2-carboxamide
• IUPAC传统名: N-(1-{1-[(2,5-dimethylphenyl)methyl]piperidin-4-yl}-2-(3-methoxyphenyl)ethyl)-N-methylpyridine-2-carboxamide
• 别名: N-[1-[1-(2,5-dimethylbenzyl)-4-piperidinyl]-2-(3-methoxyphenyl)ethyl]-N-methyl-2-pyridinecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2921236
• LogD (pH = 7.4): 3.7626233
• Log P: 5.593369
• 摩尔折射率: 142.866 cm^3
• 极化性: 54.897667 Å^3
• 极化表面积: 45.67 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: 4
• 质子供体: 0
• Log P: 4.71
• LOG S: -4.71
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 7