methyl 2-chloro-4-({3-[(methylsulfanyl)methyl]piperidine-1-carbonyl}amino)benzoate

• ChemBase编号: 504788
• 分子式: C16H21ClN2O3S
• 平均质量: 356.86754
• 单一同位素质量: 356.09614122
• SMILES: C(=O)(N1CC(CSC)CCC1)Nc1cc(c(C(=O)OC)cc1)Cl
• Canonical SMILES: CSCC1CCCN(C1)C(=O)Nc1ccc(c(c1)Cl)C(=O)OC
• InChI: InChI=1S/C16H21ClN2O3S/c1-22-15(20)13-6-5-12(8-14(13)17)18-16(21)19-7-3-4-11(9-19)10-23-2/h5-6,8,11H,3-4,7,9-10H2,1-2H3,(H,18,21)
• InChIKey: FNHZOLRGXWXAEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-chloro-4-({3-[(methylsulfanyl)methyl]piperidine-1-carbonyl}amino)benzoate
• IUPAC传统名: methyl 2-chloro-4-{3-[(methylsulfanyl)methyl]piperidine-1-carbonylamino}benzoate
• 别名: methyl 2-chloro-4-[({3-[(methylthio)methyl]piperidin-1-yl}carbonyl)amino]benzoate

理论计算性质

JChem

• Acid pKa: 12.476821
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.39088
• LogD (pH = 7.4): 3.3908765
• Log P: 3.39088
• 摩尔折射率: 95.3443 cm^3
• 极化性: 36.07844 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.73
• LOG S: -4.13
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5