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

• ChemBase编号: 693536
• 分子式: C19H28ClN3O4
• 平均质量: 397.89632
• 单一同位素质量: 397.17683407
• SMILES: C(=O)(N1CCC(Oc2c(cc(C(=O)NCCOC)cc2)Cl)CC1)NC(C)C
• Canonical SMILES: COCCNC(=O)c1ccc(c(c1)Cl)OC1CCN(CC1)C(=O)NC(C)C
• InChI: InChI=1S/C19H28ClN3O4/c1-13(2)22-19(25)23-9-6-15(7-10-23)27-17-5-4-14(12-16(17)20)18(24)21-8-11-26-3/h4-5,12-13,15H,6-11H2,1-3H3,(H,21,24)(H,22,25)
• InChIKey: MRDMUMDIAFPIDU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.049545
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3641737
• LogD (pH = 7.4): 1.364174
• Log P: 1.364174
• 摩尔折射率: 104.8077 cm^3
• 极化性: 40.203693 Å^3
• 极化表面积: 79.9 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: 4
• 质子供体: 2
• Log P: 2.56
• LOG S: -4.29
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 7