propan-2-yl 4-{2-chloro-4-[(2-methoxyethyl)carbamoyl]phenoxy}piperidine-1-carboxylate

• ChemBase编号: 441155
• 分子式: C19H27ClN2O5
• 平均质量: 398.88108
• 单一同位素质量: 398.16084965
• SMILES: C(=O)(N1CCC(Oc2c(cc(C(=O)NCCOC)cc2)Cl)CC1)OC(C)C
• Canonical SMILES: COCCNC(=O)c1ccc(c(c1)Cl)OC1CCN(CC1)C(=O)OC(C)C
• InChI: InChI=1S/C19H27ClN2O5/c1-13(2)26-19(24)22-9-6-15(7-10-22)27-17-5-4-14(12-16(17)20)18(23)21-8-11-25-3/h4-5,12-13,15H,6-11H2,1-3H3,(H,21,23)
• InChIKey: VKGOVBUZRRARCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: propan-2-yl 4-{2-chloro-4-[(2-methoxyethyl)carbamoyl]phenoxy}piperidine-1-carboxylate
• IUPAC传统名: isopropyl 4-{2-chloro-4-[(2-methoxyethyl)carbamoyl]phenoxy}piperidine-1-carboxylate
• 别名: isopropyl 4-(2-chloro-4-{[(2-methoxyethyl)amino]carbonyl}phenoxy)piperidine-1-carboxylate

理论计算性质

JChem

• Acid pKa: 14.659842
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0933344
• LogD (pH = 7.4): 2.0933347
• Log P: 2.0933347
• 摩尔折射率: 102.8579 cm^3
• 极化性: 39.779793 Å^3
• 极化表面积: 77.1 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: 5
• 质子供体: 1
• Log P: 2.6
• LOG S: -4.33
• 极化表面积: 77.1 Å^2
• 可自由旋转的化学键: 8