(3S,5R)-1-[3-(methylsulfanyl)propyl]-5-[(pyridin-3-ylmethyl)carbamoyl]piperidine-3-carboxylic acid

• ChemBase编号: 357036
• 分子式: C17H25N3O3S
• 平均质量: 351.4637
• 单一同位素质量: 351.16166268
• SMILES: [C@@H]1(C(=O)NCc2cnccc2)C[C@H](C(=O)O)CN(C1)CCCSC
• Canonical SMILES: CSCCCN1C[C@@H](C[C@@H](C1)C(=O)O)C(=O)NCc1cccnc1
• InChI: InChI=1S/C17H25N3O3S/c1-24-7-3-6-20-11-14(8-15(12-20)17(22)23)16(21)19-10-13-4-2-5-18-9-13/h2,4-5,9,14-15H,3,6-8,10-12H2,1H3,(H,19,21)(H,22,23)/t14-,15+/m1/s1
• InChIKey: FUHBDISCSNQLBM-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: (3S,5R)-1-[3-(methylsulfanyl)propyl]-5-[(pyridin-3-ylmethyl)carbamoyl]piperidine-3-carboxylic acid
• IUPAC传统名: (3S,5R)-1-[3-(methylsulfanyl)propyl]-5-[(pyridin-3-ylmethyl)carbamoyl]piperidine-3-carboxylic acid
• 别名: (3S*,5R*)-1-[3-(methylthio)propyl]-5-{[(3-pyridinylmethyl)amino]carbonyl}-3-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.3409514
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.069121
• LogD (pH = 7.4): -2.002984
• Log P: -2.0036917
• 摩尔折射率: 95.3138 cm^3
• 极化性: 37.120453 Å^3
• 极化表面积: 82.53 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.34
• LOG S: -2.06
• 极化表面积: 82.53 Å^2
• 可自由旋转的化学键: 8