1-acetyl-N-({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)-N-(2-methylpropyl)piperidine-4-carboxamide

• ChemBase编号: 459025
• 分子式: C26H41N3O3
• 平均质量: 443.62204
• 单一同位素质量: 443.31479219
• SMILES: N(C(=O)C1CCN(C(=O)C)CC1)(CC1CCN(Cc2c(OC)cccc2)CC1)CC(C)C
• Canonical SMILES: COc1ccccc1CN1CCC(CC1)CN(C(=O)C1CCN(CC1)C(=O)C)CC(C)C
• InChI: InChI=1S/C26H41N3O3/c1-20(2)17-29(26(31)23-11-15-28(16-12-23)21(3)30)18-22-9-13-27(14-10-22)19-24-7-5-6-8-25(24)32-4/h5-8,20,22-23H,9-19H2,1-4H3
• InChIKey: RWEFNUOTWRRAKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-acetyl-N-({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)-N-(2-methylpropyl)piperidine-4-carboxamide
• IUPAC传统名: 1-acetyl-N-({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)-N-(2-methylpropyl)piperidine-4-carboxamide
• 别名: 1-acetyl-N-isobutyl-N-{[1-(2-methoxybenzyl)-4-piperidinyl]methyl}-4-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.36461267
• LogD (pH = 7.4): 1.4001424
• Log P: 2.429096
• 摩尔折射率: 129.3459 cm^3
• 极化性: 50.318783 Å^3
• 极化表面积: 53.09 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: 4
• 质子供体: 0
• Log P: 1.7
• LOG S: -1.78
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 6