(3S,5R)-1-(4-methylpyrimidin-2-yl)-5-[(pyridin-4-ylmethyl)carbamoyl]piperidine-3-carboxylic acid

• ChemBase编号: 538185
• 分子式: C18H21N5O3
• 平均质量: 355.39104
• 单一同位素质量: 355.16443956
• SMILES: N1(c2nc(ccn2)C)C[C@H](C(=O)NCc2ccncc2)C[C@@H](C1)C(=O)O
• Canonical SMILES: O=C([C@@H]1C[C@@H](CN(C1)c1nccc(n1)C)C(=O)O)NCc1ccncc1
• InChI: InChI=1S/C18H21N5O3/c1-12-2-7-20-18(22-12)23-10-14(8-15(11-23)17(25)26)16(24)21-9-13-3-5-19-6-4-13/h2-7,14-15H,8-11H2,1H3,(H,21,24)(H,25,26)/t14-,15+/m1/s1
• InChIKey: KPNWPFMGGSQPGZ-CABCVRRESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.573579
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.0545635
• LogD (pH = 7.4): -2.6103613
• Log P: -0.78176206
• 摩尔折射率: 95.1768 cm^3
• 极化性: 35.913456 Å^3
• 极化表面积: 108.31 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: 6
• 质子供体: 2
• Log P: 0.43
• LOG S: -0.86
• 极化表面积: 108.31 Å^2
• 可自由旋转的化学键: 5