4-{2-[(3-chloro-4-fluorophenyl)carbamoyl]ethyl}-N-(2-methoxyethyl)piperidine-1-carboxamide

• ChemBase编号: 507197
• 分子式: C18H25ClFN3O3
• 平均质量: 385.8608032
• 单一同位素质量: 385.15684758
• SMILES: C(=O)(N1CCC(CC1)CCC(=O)Nc1cc(c(cc1)F)Cl)NCCOC
• Canonical SMILES: COCCNC(=O)N1CCC(CC1)CCC(=O)Nc1ccc(c(c1)Cl)F
• InChI: InChI=1S/C18H25ClFN3O3/c1-26-11-8-21-18(25)23-9-6-13(7-10-23)2-5-17(24)22-14-3-4-16(20)15(19)12-14/h3-4,12-13H,2,5-11H2,1H3,(H,21,25)(H,22,24)
• InChIKey: XKWNTWQOAGWNLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-[(3-chloro-4-fluorophenyl)carbamoyl]ethyl}-N-(2-methoxyethyl)piperidine-1-carboxamide
• IUPAC传统名: 4-{2-[(3-chloro-4-fluorophenyl)carbamoyl]ethyl}-N-(2-methoxyethyl)piperidine-1-carboxamide
• 别名: 4-{3-[(3-chloro-4-fluorophenyl)amino]-3-oxopropyl}-N-(2-methoxyethyl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 14.098979
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.147548
• LogD (pH = 7.4): 2.147548
• Log P: 2.1475482
• 摩尔折射率: 99.7327 cm^3
• 极化性: 37.60193 Å^3
• 极化表面积: 70.67 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: 2
• Log P: 2.85
• LOG S: -4.45
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 7