1-(1-benzylpiperidin-4-yl)-N-ethyl-N-(2-methylprop-2-en-1-yl)piperidine-3-carboxamide

• ChemBase编号: 737338
• 分子式: C24H37N3O
• 平均质量: 383.57008
• 单一同位素质量: 383.29366282
• SMILES: C(=O)(C1CN(C2CCN(CC2)Cc2ccccc2)CCC1)N(CC(=C)C)CC
• Canonical SMILES: CCN(C(=O)C1CCCN(C1)C1CCN(CC1)Cc1ccccc1)CC(=C)C
• InChI: InChI=1S/C24H37N3O/c1-4-26(17-20(2)3)24(28)22-11-8-14-27(19-22)23-12-15-25(16-13-23)18-21-9-6-5-7-10-21/h5-7,9-10,22-23H,2,4,8,11-19H2,1,3H3
• InChIKey: XJSXDYGFPWHAGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-benzylpiperidin-4-yl)-N-ethyl-N-(2-methylprop-2-en-1-yl)piperidine-3-carboxamide
• IUPAC传统名: 1-(1-benzylpiperidin-4-yl)-N-ethyl-N-(2-methylprop-2-en-1-yl)piperidine-3-carboxamide
• 别名: 1'-benzyl-N-ethyl-N-(2-methyl-2-propen-1-yl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.059185
• LogD (pH = 7.4): 0.22612128
• Log P: 3.1422954
• 摩尔折射率: 118.0886 cm^3
• 极化性: 46.076115 Å^3
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.82
• LOG S: -2.32
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 6