N-cyclopropyl-1-(1-methylpiperidin-4-yl)-N-[(2E)-3-phenylprop-2-en-1-yl]piperidine-3-carboxamide

• ChemBase编号: 848860
• 分子式: C24H35N3O
• 平均质量: 381.5542
• 单一同位素质量: 381.27801276
• SMILES: C(=O)(C1CN(C2CCN(CC2)C)CCC1)N(C1CC1)C/C=C/c1ccccc1
• Canonical SMILES: CN1CCC(CC1)N1CCCC(C1)C(=O)N(C1CC1)C/C=C/c1ccccc1
• InChI: InChI=1S/C24H35N3O/c1-25-17-13-22(14-18-25)26-15-6-10-21(19-26)24(28)27(23-11-12-23)16-5-9-20-7-3-2-4-8-20/h2-5,7-9,21-23H,6,10-19H2,1H3/b9-5+
• InChIKey: SSTPJSHWZPXEMP-WEVVVXLNSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-1-(1-methylpiperidin-4-yl)-N-[(2E)-3-phenylprop-2-en-1-yl]piperidine-3-carboxamide
• IUPAC传统名: N-cyclopropyl-1-(1-methylpiperidin-4-yl)-N-[(2E)-3-phenylprop-2-en-1-yl]piperidine-3-carboxamide
• 别名: N-cyclopropyl-1'-methyl-N-[(2E)-3-phenylprop-2-en-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): -2.2610173
• LogD (pH = 7.4): 0.010474197
• Log P: 2.8863566
• 摩尔折射率: 117.4251 cm^3
• 极化性: 45.41677 Å^3
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.24
• LOG S: -4.75
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 6