3-(1-{[2-(carbamoylmethoxy)-5-chlorophenyl]methyl}piperidin-3-yl)-N,N-dimethylpropanamide

• ChemBase编号: 617859
• 分子式: C19H28ClN3O3
• 平均质量: 381.89692
• 单一同位素质量: 381.18191945
• SMILES: c1(CN2CC(CCC(=O)N(C)C)CCC2)c(OCC(=O)N)ccc(c1)Cl
• Canonical SMILES: NC(=O)COc1ccc(cc1CN1CCCC(C1)CCC(=O)N(C)C)Cl
• InChI: InChI=1S/C19H28ClN3O3/c1-22(2)19(25)8-5-14-4-3-9-23(11-14)12-15-10-16(20)6-7-17(15)26-13-18(21)24/h6-7,10,14H,3-5,8-9,11-13H2,1-2H3,(H2,21,24)
• InChIKey: YUOZRCFQKAIBLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-{[2-(carbamoylmethoxy)-5-chlorophenyl]methyl}piperidin-3-yl)-N,N-dimethylpropanamide
• IUPAC传统名: 3-(1-{[2-(carbamoylmethoxy)-5-chlorophenyl]methyl}piperidin-3-yl)-N,N-dimethylpropanamide
• 别名: 3-{1-[2-(2-amino-2-oxoethoxy)-5-chlorobenzyl]-3-piperidinyl}-N,N-dimethylpropanamide

理论计算性质

JChem

• Acid pKa: 14.770992
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.7832707
• LogD (pH = 7.4): 0.9383612
• Log P: 1.4567007
• 摩尔折射率: 102.8721 cm^3
• 极化性: 40.038315 Å^3
• 极化表面积: 75.87 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.14
• LOG S: -2.96
• 极化表面积: 75.87 Å^2
• 可自由旋转的化学键: 8