propan-2-yl 4-(2-{[(3-chlorophenyl)methyl]carbamoyl}ethyl)piperidine-1-carboxylate

• ChemBase编号: 717980
• 分子式: C19H27ClN2O3
• 平均质量: 366.88228
• 单一同位素质量: 366.17102041
• SMILES: C(=O)(N1CCC(CC1)CCC(=O)NCc1cc(Cl)ccc1)OC(C)C
• Canonical SMILES: O=C(NCc1cccc(c1)Cl)CCC1CCN(CC1)C(=O)OC(C)C
• InChI: InChI=1S/C19H27ClN2O3/c1-14(2)25-19(24)22-10-8-15(9-11-22)6-7-18(23)21-13-16-4-3-5-17(20)12-16/h3-5,12,14-15H,6-11,13H2,1-2H3,(H,21,23)
• InChIKey: WZUPPOIBNCNBAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: propan-2-yl 4-(2-{[(3-chlorophenyl)methyl]carbamoyl}ethyl)piperidine-1-carboxylate
• IUPAC传统名: isopropyl 4-(2-{[(3-chlorophenyl)methyl]carbamoyl}ethyl)piperidine-1-carboxylate
• 别名: isopropyl 4-{3-[(3-chlorobenzyl)amino]-3-oxopropyl}piperidine-1-carboxylate

理论计算性质

JChem

• Acid pKa: 14.745763
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.2612698
• LogD (pH = 7.4): 3.26127
• Log P: 3.26127
• 摩尔折射率: 98.7446 cm^3
• 极化性: 38.53067 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.78
• LOG S: -4.25
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 7