3-chloro-N-ethyl-N-{[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl}benzamide

• ChemBase编号: 551658
• 分子式: C21H32ClN3O
• 平均质量: 377.95128
• 单一同位素质量: 377.22339034
• SMILES: C(=O)(N(CC1CCN(C2CCN(CC2)C)CC1)CC)c1cc(Cl)ccc1
• Canonical SMILES: CCN(C(=O)c1cccc(c1)Cl)CC1CCN(CC1)C1CCN(CC1)C
• InChI: InChI=1S/C21H32ClN3O/c1-3-24(21(26)18-5-4-6-19(22)15-18)16-17-7-13-25(14-8-17)20-9-11-23(2)12-10-20/h4-6,15,17,20H,3,7-14,16H2,1-2H3
• InChIKey: VEWNHQPZTMMKEB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.3384624
• LogD (pH = 7.4): -0.012022331
• Log P: 2.7463038
• 摩尔折射率: 110.2034 cm^3
• 极化性: 42.40062 Å^3
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.23
• LOG S: -2.74
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 4