N-(5-chloro-2-methoxyphenyl)-4-(thiomorpholin-4-yl)piperidine-1-carboxamide

• ChemBase编号: 716267
• 分子式: C17H24ClN3O2S
• 平均质量: 369.90936
• 单一同位素质量: 369.1277757
• SMILES: C(=O)(N1CCC(N2CCSCC2)CC1)Nc1cc(ccc1OC)Cl
• Canonical SMILES: COc1ccc(cc1NC(=O)N1CCC(CC1)N1CCSCC1)Cl
• InChI: InChI=1S/C17H24ClN3O2S/c1-23-16-3-2-13(18)12-15(16)19-17(22)21-6-4-14(5-7-21)20-8-10-24-11-9-20/h2-3,12,14H,4-11H2,1H3,(H,19,22)
• InChIKey: QPMMEXCHPASQBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(5-chloro-2-methoxyphenyl)-4-(thiomorpholin-4-yl)piperidine-1-carboxamide
• IUPAC传统名: N-(5-chloro-2-methoxyphenyl)-4-(thiomorpholin-4-yl)piperidine-1-carboxamide
• 别名: N-(5-chloro-2-methoxyphenyl)-4-thiomorpholin-4-ylpiperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.704659
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.7770553
• LogD (pH = 7.4): 0.9593387
• Log P: 2.159101
• 摩尔折射率: 101.4703 cm^3
• 极化性: 38.605564 Å^3
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.85
• LOG S: -4.33
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 3