1-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylic acid

• ChemBase编号: 641714
• 分子式: C18H22N2O4S
• 平均质量: 362.44328
• 单一同位素质量: 362.13002819
• SMILES: c1(nc(cs1)CO)N1CC(C(=O)O)(Cc2cc(OC)ccc2)CCC1
• Canonical SMILES: COc1cccc(c1)CC1(CCCN(C1)c1scc(n1)CO)C(=O)O
• InChI: InChI=1S/C18H22N2O4S/c1-24-15-5-2-4-13(8-15)9-18(16(22)23)6-3-7-20(12-18)17-19-14(10-21)11-25-17/h2,4-5,8,11,21H,3,6-7,9-10,12H2,1H3,(H,22,23)
• InChIKey: BSCYOZFTKLZVMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylic acid
• IUPAC传统名: 1-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylic acid
• 别名: 1-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-3-(3-methoxybenzyl)piperidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.431595
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.8340808
• LogD (pH = 7.4): 0.07477707
• Log P: 2.9441884
• 摩尔折射率: 95.3501 cm^3
• 极化性: 36.537556 Å^3
• 极化表面积: 82.89 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.25
• LOG S: -2.52
• 极化表面积: 82.89 Å^2
• 可自由旋转的化学键: 6