N'-[1-(cyclohexylmethyl)piperidin-3-yl]-N,N-dimethylbutanediamide

• ChemBase编号: 432489
• 分子式: C18H33N3O2
• 平均质量: 323.47352
• 单一同位素质量: 323.25727731
• SMILES: N1(CC(NC(=O)CCC(=O)N(C)C)CCC1)CC1CCCCC1
• Canonical SMILES: O=C(NC1CCCN(C1)CC1CCCCC1)CCC(=O)N(C)C
• InChI: InChI=1S/C18H33N3O2/c1-20(2)18(23)11-10-17(22)19-16-9-6-12-21(14-16)13-15-7-4-3-5-8-15/h15-16H,3-14H2,1-2H3,(H,19,22)
• InChIKey: MCUDCKZOFQMPAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'-[1-(cyclohexylmethyl)piperidin-3-yl]-N,N-dimethylbutanediamide
• IUPAC传统名: N'-[1-(cyclohexylmethyl)piperidin-3-yl]-N,N-dimethylsuccinamide
• 别名: N'-[1-(cyclohexylmethyl)-3-piperidinyl]-N,N-dimethylsuccinamide

理论计算性质

JChem

• Acid pKa: 15.997389
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.0757878
• LogD (pH = 7.4): -0.6621405
• Log P: 1.2571523
• 摩尔折射率: 92.8468 cm^3
• 极化性: 36.36792 Å^3
• 极化表面积: 52.65 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: 1
• Log P: 2.67
• LOG S: -2.21
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 6