(3S,5S)-1-[3-(methylsulfanyl)propyl]-5-[(pyridin-2-ylmethyl)carbamoyl]piperidine-3-carboxylic acid

• ChemBase编号: 692190
• 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)NCc2ncccc2)C[C@H](C(=O)O)CN(C1)CCCSC
• Canonical SMILES: CSCCCN1C[C@H](C[C@@H](C1)C(=O)O)C(=O)NCc1ccccn1
• InChI: InChI=1S/C17H25N3O3S/c1-24-8-4-7-20-11-13(9-14(12-20)17(22)23)16(21)19-10-15-5-2-3-6-18-15/h2-3,5-6,13-14H,4,7-12H2,1H3,(H,19,21)(H,22,23)/t13-,14-/m0/s1
• InChIKey: JYBJPPDWYTWSJF-KBPBESRZSA-N

名称和登记号

名称

• IUPAC标准名: (3S,5S)-1-[3-(methylsulfanyl)propyl]-5-[(pyridin-2-ylmethyl)carbamoyl]piperidine-3-carboxylic acid
• IUPAC传统名: (3S,5S)-1-[3-(methylsulfanyl)propyl]-5-[(pyridin-2-ylmethyl)carbamoyl]piperidine-3-carboxylic acid
• 别名: (3S*,5S*)-1-[3-(methylthio)propyl]-5-{[(2-pyridinylmethyl)amino]carbonyl}-3-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 2.9343576
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.9490747
• LogD (pH = 7.4): -1.9211453
• Log P: -1.9209789
• 摩尔折射率: 94.7916 cm^3
• 极化性: 37.12128 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