(3S,5S)-1-(3-methoxypropanoyl)-5-[(pyridin-4-ylmethyl)carbamoyl]piperidine-3-carboxylic acid

• ChemBase编号: 321922
• 分子式: C17H23N3O5
• 平均质量: 349.38162
• 单一同位素质量: 349.16377085
• SMILES: N1(C(=O)CCOC)C[C@@H](C(=O)O)C[C@H](C(=O)NCc2ccncc2)C1
• Canonical SMILES: COCCC(=O)N1C[C@H](C[C@@H](C1)C(=O)O)C(=O)NCc1ccncc1
• InChI: InChI=1S/C17H23N3O5/c1-25-7-4-15(21)20-10-13(8-14(11-20)17(23)24)16(22)19-9-12-2-5-18-6-3-12/h2-3,5-6,13-14H,4,7-11H2,1H3,(H,19,22)(H,23,24)/t13-,14-/m0/s1
• InChIKey: AVOJFXHONFFFGG-KBPBESRZSA-N

名称和登记号

名称

• IUPAC标准名: (3S,5S)-1-(3-methoxypropanoyl)-5-[(pyridin-4-ylmethyl)carbamoyl]piperidine-3-carboxylic acid
• IUPAC传统名: (3S,5S)-1-(3-methoxypropanoyl)-5-[(pyridin-4-ylmethyl)carbamoyl]piperidine-3-carboxylic acid
• 别名: (3S*,5S*)-1-(3-methoxypropanoyl)-5-{[(4-pyridinylmethyl)amino]carbonyl}-3-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.977493
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.3896217
• LogD (pH = 7.4): -4.0059447
• Log P: -2.0881946
• 摩尔折射率: 88.9005 cm^3
• 极化性: 34.519634 Å^3
• 极化表面积: 108.83 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: 6
• 质子供体: 2
• Log P: -1.36
• LOG S: -0.6
• 极化表面积: 108.83 Å^2
• 可自由旋转的化学键: 7