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

• ChemBase编号: 683805
• 分子式: C19H25N3O4
• 平均质量: 359.4195
• 单一同位素质量: 359.1845063
• SMILES: N1(C(=O)CCC2CC2)C[C@@H](C(=O)O)C[C@H](C(=O)NCc2cnccc2)C1
• Canonical SMILES: O=C([C@H]1C[C@@H](CN(C1)C(=O)CCC1CC1)C(=O)O)NCc1cccnc1
• InChI: InChI=1S/C19H25N3O4/c23-17(6-5-13-3-4-13)22-11-15(8-16(12-22)19(25)26)18(24)21-10-14-2-1-7-20-9-14/h1-2,7,9,13,15-16H,3-6,8,10-12H2,(H,21,24)(H,25,26)/t15-,16-/m0/s1
• InChIKey: QCZBMAWBIAPIRG-HOTGVXAUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化表面积: 99.6 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 4.044191
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.9905609
• LogD (pH = 7.4): -2.6466777
• Log P: -0.4637548
• 摩尔折射率: 94.323 cm^3
• 极化性: 36.733597 Å^3

Provided by Chembridge

• 极化表面积: 99.6 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 2
• Log P: 0.06
• LOG S: -1.88