N4-[1-(cyclohexylmethyl)piperidin-3-yl]-N1,N1-dimethylpiperidine-1,4-dicarboxamide

• ChemBase编号: 491958
• 分子式: C21H38N4O2
• 平均质量: 378.55202
• 单一同位素质量: 378.29947648
• SMILES: C(=O)(N1CCC(C(=O)NC2CN(CC3CCCCC3)CCC2)CC1)N(C)C
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)N(C)C)NC1CCCN(C1)CC1CCCCC1
• InChI: InChI=1S/C21H38N4O2/c1-23(2)21(27)25-13-10-18(11-14-25)20(26)22-19-9-6-12-24(16-19)15-17-7-4-3-5-8-17/h17-19H,3-16H2,1-2H3,(H,22,26)
• InChIKey: NTASZSHQWBVGBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-[1-(cyclohexylmethyl)piperidin-3-yl]-N1,N1-dimethylpiperidine-1,4-dicarboxamide
• IUPAC传统名: N4-[1-(cyclohexylmethyl)piperidin-3-yl]-N1,N1-dimethylpiperidine-1,4-dicarboxamide
• 别名: N~4~-[1-(cyclohexylmethyl)-3-piperidinyl]-N~1~,N~1~-dimethyl-1,4-piperidinedicarboxamide

理论计算性质

JChem

• Acid pKa: 15.922444
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.6851497
• LogD (pH = 7.4): -0.2197565
• Log P: 1.6192068
• 摩尔折射率: 108.8055 cm^3
• 极化性: 42.301994 Å^3
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.55
• LOG S: -3.58
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 4