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

• ChemBase编号: 596005
• 分子式: C17H24N2O3S
• 平均质量: 336.44906
• 单一同位素质量: 336.15076364
• SMILES: C(=O)(N1CC(CSC)CCC1)Nc1cc(C(=O)OC)ccc1C
• Canonical SMILES: CSCC1CCCN(C1)C(=O)Nc1cc(ccc1C)C(=O)OC
• InChI: InChI=1S/C17H24N2O3S/c1-12-6-7-14(16(20)22-2)9-15(12)18-17(21)19-8-4-5-13(10-19)11-23-3/h6-7,9,13H,4-5,8,10-11H2,1-3H3,(H,18,21)
• InChIKey: CBGVBRZCFAGDNH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.1688
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.3002567
• LogD (pH = 7.4): 3.300256
• Log P: 3.3002567
• 摩尔折射率: 95.5807 cm^3
• 极化性: 35.917103 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: 3.05
• LOG S: -4.26
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5