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

• ChemBase编号: 480994
• 分子式: C17H23ClN2O5
• 平均质量: 370.82792
• 单一同位素质量: 370.12954953
• SMILES: N1(C(=O)OC)CCC(Oc2c(cc(C(=O)NCCOC)cc2)Cl)CC1
• Canonical SMILES: COCCNC(=O)c1ccc(c(c1)Cl)OC1CCN(CC1)C(=O)OC
• InChI: InChI=1S/C17H23ClN2O5/c1-23-10-7-19-16(21)12-3-4-15(14(18)11-12)25-13-5-8-20(9-6-13)17(22)24-2/h3-4,11,13H,5-10H2,1-2H3,(H,19,21)
• InChIKey: IYBRARWKRSWELD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-{2-chloro-4-[(2-methoxyethyl)carbamoyl]phenoxy}piperidine-1-carboxylate
• IUPAC传统名: methyl 4-{2-chloro-4-[(2-methoxyethyl)carbamoyl]phenoxy}piperidine-1-carboxylate
• 别名: methyl 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): 1.3199515
• LogD (pH = 7.4): 1.3199517
• Log P: 1.3199517
• 摩尔折射率: 93.6905 cm^3
• 极化性: 36.12447 Å^3
• 极化表面积: 77.1 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: 5
• 质子供体: 1
• Log P: 1.72
• LOG S: -3.37
• 极化表面积: 77.1 Å^2
• 可自由旋转的化学键: 7