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

• ChemBase编号: 839405
• 分子式: C17H24N4O4
• 平均质量: 348.39686
• 单一同位素质量: 348.17975527
• SMILES: N1(C(=O)CN(C)C)C[C@@H](C(=O)O)C[C@H](C(=O)NCc2cnccc2)C1
• Canonical SMILES: CN(CC(=O)N1C[C@H](C[C@@H](C1)C(=O)O)C(=O)NCc1cccnc1)C
• InChI: InChI=1S/C17H24N4O4/c1-20(2)11-15(22)21-9-13(6-14(10-21)17(24)25)16(23)19-8-12-4-3-5-18-7-12/h3-5,7,13-14H,6,8-11H2,1-2H3,(H,19,23)(H,24,25)/t13-,14-/m0/s1
• InChIKey: JJQJDXVXMNWWAN-KBPBESRZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.7801383
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.9033208
• LogD (pH = 7.4): -4.02987
• Log P: -3.8577354
• 摩尔折射率: 91.1767 cm^3
• 极化性: 35.31536 Å^3
• 极化表面积: 102.84 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: 6
• 质子供体: 2
• Log P: -1.39
• LOG S: -0.56
• 极化表面积: 102.84 Å^2
• 可自由旋转的化学键: 6