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

• ChemBase编号: 741489
• 分子式: C17H24ClN3OS
• 平均质量: 353.90996
• 单一同位素质量: 353.13286108
• SMILES: C(=O)(N1CCC(N2CCSCC2)CC1)Nc1c(ccc(c1)C)Cl
• Canonical SMILES: O=C(N1CCC(CC1)N1CCSCC1)Nc1cc(C)ccc1Cl
• InChI: InChI=1S/C17H24ClN3OS/c1-13-2-3-15(18)16(12-13)19-17(22)21-6-4-14(5-7-21)20-8-10-23-11-9-20/h2-3,12,14H,4-11H2,1H3,(H,19,22)
• InChIKey: SQPGGOBNOJYTQX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.070955
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.10596514
• LogD (pH = 7.4): 1.6304395
• Log P: 2.8301938
• 摩尔折射率: 100.0483 cm^3
• 极化性: 37.849674 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: 2.81
• LOG S: -4.18
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 2