N'-cyclohexyl-N'-methyl-N-[(1-methylpiperidin-4-yl)methyl]butanediamide

• ChemBase编号: 561183
• 分子式: C18H33N3O2
• 平均质量: 323.47352
• 单一同位素质量: 323.25727731
• SMILES: C(=O)(N(C1CCCCC1)C)CCC(=O)NCC1CCN(CC1)C
• Canonical SMILES: CN1CCC(CC1)CNC(=O)CCC(=O)N(C1CCCCC1)C
• InChI: InChI=1S/C18H33N3O2/c1-20-12-10-15(11-13-20)14-19-17(22)8-9-18(23)21(2)16-6-4-3-5-7-16/h15-16H,3-14H2,1-2H3,(H,19,22)
• InChIKey: OVZMCNNXHLSKOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'-cyclohexyl-N'-methyl-N-[(1-methylpiperidin-4-yl)methyl]butanediamide
• IUPAC传统名: N'-cyclohexyl-N'-methyl-N-[(1-methylpiperidin-4-yl)methyl]succinamide
• 别名: N-cyclohexyl-N-methyl-N'-[(1-methylpiperidin-4-yl)methyl]succinamide

理论计算性质

JChem

• Acid pKa: 16.15724
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.3076584
• LogD (pH = 7.4): -0.7696406
• Log P: 0.9453374
• 摩尔折射率: 93.1548 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: 1.22
• LOG S: -2.6
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 6