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

• ChemBase编号: 336847
• 分子式: C19H25N5O3
• 平均质量: 371.4335
• 单一同位素质量: 371.19573969
• SMILES: [C@@H]1(C(=O)NCc2cnccc2)C[C@H](C(=O)O)CN(C1)Cc1cn(nc1)CC
• Canonical SMILES: CCn1ncc(c1)CN1C[C@@H](C[C@@H](C1)C(=O)O)C(=O)NCc1cccnc1
• InChI: InChI=1S/C19H25N5O3/c1-2-24-11-15(9-22-24)10-23-12-16(6-17(13-23)19(26)27)18(25)21-8-14-4-3-5-20-7-14/h3-5,7,9,11,16-17H,2,6,8,10,12-13H2,1H3,(H,21,25)(H,26,27)/t16-,17+/m1/s1
• InChIKey: OCMKWAUPZLHTMI-SJORKVTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.9821668
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.56326
• LogD (pH = 7.4): -2.5183105
• Log P: -2.507029
• 摩尔折射率: 111.7411 cm^3
• 极化性: 38.552773 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: -0.76
• LOG S: -1.27
• 极化表面积: 100.35 Å^2
• 可自由旋转的化学键: 7