N-(4-chloro-2-fluorophenyl)-4-(thiomorpholin-4-yl)piperidine-1-carboxamide

• ChemBase编号: 695617
• 分子式: C16H21ClFN3OS
• 平均质量: 357.8738432
• 单一同位素质量: 357.10778921
• SMILES: C(=O)(N1CCC(N2CCSCC2)CC1)Nc1c(cc(cc1)Cl)F
• Canonical SMILES: Clc1ccc(c(c1)F)NC(=O)N1CCC(CC1)N1CCSCC1
• InChI: InChI=1S/C16H21ClFN3OS/c17-12-1-2-15(14(18)11-12)19-16(22)21-5-3-13(4-6-21)20-7-9-23-10-8-20/h1-2,11,13H,3-10H2,(H,19,22)
• InChIKey: BHCBWVILDUUPJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-chloro-2-fluorophenyl)-4-(thiomorpholin-4-yl)piperidine-1-carboxamide
• IUPAC传统名: N-(4-chloro-2-fluorophenyl)-4-(thiomorpholin-4-yl)piperidine-1-carboxamide
• 别名: N-(4-chloro-2-fluorophenyl)-4-thiomorpholin-4-ylpiperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.420693
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.47667804
• LogD (pH = 7.4): 1.2596989
• Log P: 2.4594743
• 摩尔折射率: 95.2235 cm^3
• 极化性: 35.78297 Å^3
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.27
• LOG S: -3.75
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 2