2,3-dimethyl-N-[1-(1-methylpiperidin-4-yl)piperidin-3-yl]benzamide

• ChemBase编号: 855152
• 分子式: C20H31N3O
• 平均质量: 329.47964
• 单一同位素质量: 329.24671263
• SMILES: C(=O)(c1c(c(ccc1)C)C)NC1CN(C2CCN(CC2)C)CCC1
• Canonical SMILES: CN1CCC(CC1)N1CCCC(C1)NC(=O)c1cccc(c1C)C
• InChI: InChI=1S/C20H31N3O/c1-15-6-4-8-19(16(15)2)20(24)21-17-7-5-11-23(14-17)18-9-12-22(3)13-10-18/h4,6,8,17-18H,5,7,9-14H2,1-3H3,(H,21,24)
• InChIKey: QLQIGFQECKHEQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3-dimethyl-N-[1-(1-methylpiperidin-4-yl)piperidin-3-yl]benzamide
• IUPAC传统名: 2,3-dimethyl-N-[1-(1-methylpiperidin-4-yl)piperidin-3-yl]benzamide
• 别名: 2,3-dimethyl-N-(1'-methyl-1,4'-bipiperidin-3-yl)benzamide

理论计算性质

JChem

• Acid pKa: 15.478602
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.1640596
• LogD (pH = 7.4): 0.50277203
• Log P: 2.5854201
• 摩尔折射率: 100.7969 cm^3
• 极化性: 38.553364 Å^3
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.42
• LOG S: -3.02
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 3