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

• ChemBase编号: 526596
• 分子式: C19H25N3O4
• 平均质量: 359.4195
• 单一同位素质量: 359.1845063
• SMILES: N1(C(=O)C2CCCC2)C[C@@H](C(=O)O)C[C@H](C(=O)NCc2ccncc2)C1
• Canonical SMILES: O=C([C@H]1C[C@@H](CN(C1)C(=O)C1CCCC1)C(=O)O)NCc1ccncc1
• InChI: InChI=1S/C19H25N3O4/c23-17(21-10-13-5-7-20-8-6-13)15-9-16(19(25)26)12-22(11-15)18(24)14-3-1-2-4-14/h5-8,14-16H,1-4,9-12H2,(H,21,23)(H,25,26)/t15-,16-/m0/s1
• InChIKey: GWVJNEMKZWKNAH-HOTGVXAUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.074872
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.71668977
• LogD (pH = 7.4): -2.3499463
• Log P: -0.4209155
• 摩尔折射率: 94.3489 cm^3
• 极化性: 36.73335 Å^3
• 极化表面积: 99.6 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.12
• LOG S: -1.93
• 极化表面积: 99.6 Å^2
• 可自由旋转的化学键: 5