1-{4-[(2-hydroxyethyl)sulfanyl]benzoyl}-3-propylpiperidine-3-carboxylic acid

• ChemBase编号: 729188
• 分子式: C18H25NO4S
• 平均质量: 351.4604
• 单一同位素质量: 351.15042929
• SMILES: N1(C(=O)c2ccc(SCCO)cc2)CC(C(=O)O)(CCC1)CCC
• Canonical SMILES: CCCC1(CCCN(C1)C(=O)c1ccc(cc1)SCCO)C(=O)O
• InChI: InChI=1S/C18H25NO4S/c1-2-8-18(17(22)23)9-3-10-19(13-18)16(21)14-4-6-15(7-5-14)24-12-11-20/h4-7,20H,2-3,8-13H2,1H3,(H,22,23)
• InChIKey: HXKXXXQEZURMPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(2-hydroxyethyl)sulfanyl]benzoyl}-3-propylpiperidine-3-carboxylic acid
• IUPAC传统名: 1-{4-[(2-hydroxyethyl)sulfanyl]benzoyl}-3-propylpiperidine-3-carboxylic acid
• 别名: 1-{4-[(2-hydroxyethyl)thio]benzoyl}-3-propylpiperidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.098734
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2088816
• LogD (pH = 7.4): -0.4758999
• Log P: 2.6238377
• 摩尔折射率: 96.1151 cm^3
• 极化性: 36.885914 Å^3
• 极化表面积: 77.84 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.12
• LOG S: -3.57
• 极化表面积: 77.84 Å^2
• 可自由旋转的化学键: 7