(3S,5S)-1-[(1-ethyl-1H-imidazol-2-yl)methyl]-5-[(pyridin-4-ylmethyl)carbamoyl]piperidine-3-carboxylic acid

• ChemBase编号: 314393
• 分子式: C19H25N5O3
• 平均质量: 371.4335
• 单一同位素质量: 371.19573969
• SMILES: c1(n(ccn1)CC)CN1C[C@@H](C(=O)O)C[C@H](C(=O)NCc2ccncc2)C1
• Canonical SMILES: CCn1ccnc1CN1C[C@H](C[C@@H](C1)C(=O)O)C(=O)NCc1ccncc1
• InChI: InChI=1S/C19H25N5O3/c1-2-24-8-7-21-17(24)13-23-11-15(9-16(12-23)19(26)27)18(25)22-10-14-3-5-20-6-4-14/h3-8,15-16H,2,9-13H2,1H3,(H,22,25)(H,26,27)/t15-,16-/m0/s1
• InChIKey: ACNSMEGCTMGHOA-HOTGVXAUSA-N

名称和登记号

名称

• IUPAC标准名: (3S,5S)-1-[(1-ethyl-1H-imidazol-2-yl)methyl]-5-[(pyridin-4-ylmethyl)carbamoyl]piperidine-3-carboxylic acid
• IUPAC传统名: (3S,5S)-1-[(1-ethylimidazol-2-yl)methyl]-5-[(pyridin-4-ylmethyl)carbamoyl]piperidine-3-carboxylic acid
• 别名: (3S*,5S*)-1-[(1-ethyl-1H-imidazol-2-yl)methyl]-5-{[(4-pyridinylmethyl)amino]carbonyl}-3-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.0797625
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.654955
• LogD (pH = 7.4): -2.6838267
• Log P: -2.587186
• 摩尔折射率: 100.0162 cm^3
• 极化性: 38.559814 Å^3
• 极化表面积: 100.35 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: -0.12
• LOG S: -1.82
• 极化表面积: 100.35 Å^2
• 可自由旋转的化学键: 7