3-methoxy-5-{3-[(methylsulfanyl)methyl]piperidine-1-carbonyl}benzoic acid

• ChemBase编号: 733131
• 分子式: C16H21NO4S
• 平均质量: 323.40724
• 单一同位素质量: 323.11912916
• SMILES: N1(C(=O)c2cc(C(=O)O)cc(c2)OC)CC(CSC)CCC1
• Canonical SMILES: CSCC1CCCN(C1)C(=O)c1cc(OC)cc(c1)C(=O)O
• InChI: InChI=1S/C16H21NO4S/c1-21-14-7-12(6-13(8-14)16(19)20)15(18)17-5-3-4-11(9-17)10-22-2/h6-8,11H,3-5,9-10H2,1-2H3,(H,19,20)
• InChIKey: HGMXZMCYFCQGQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methoxy-5-{3-[(methylsulfanyl)methyl]piperidine-1-carbonyl}benzoic acid
• IUPAC传统名: 3-methoxy-5-{3-[(methylsulfanyl)methyl]piperidine-1-carbonyl}benzoic acid
• 别名: 3-methoxy-5-({3-[(methylthio)methyl]piperidin-1-yl}carbonyl)benzoic acid

理论计算性质

JChem

• Acid pKa: 3.6460674
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.37883466
• LogD (pH = 7.4): -1.0966629
• Log P: 2.2297456
• 摩尔折射率: 87.7723 cm^3
• 极化性: 33.25859 Å^3
• 极化表面积: 66.84 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: 4
• 质子供体: 1
• Log P: 2.51
• LOG S: -3.7
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 5