(3S,5R)-5-[(6-methylpyridin-3-yl)carbamoyl]-1-(propan-2-yl)piperidine-3-carboxylic acid

• ChemBase编号: 744796
• 分子式: C16H23N3O3
• 平均质量: 305.37212
• 单一同位素质量: 305.17394161
• SMILES: N1(C[C@H](C(=O)Nc2cnc(cc2)C)C[C@@H](C1)C(=O)O)C(C)C
• Canonical SMILES: O=C([C@H]1CN(C[C@H](C1)C(=O)O)C(C)C)Nc1ccc(nc1)C
• InChI: InChI=1S/C16H23N3O3/c1-10(2)19-8-12(6-13(9-19)16(21)22)15(20)18-14-5-4-11(3)17-7-14/h4-5,7,10,12-13H,6,8-9H2,1-3H3,(H,18,20)(H,21,22)/t12-,13+/m1/s1
• InChIKey: ZTGLTLAPZGYOCR-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: (3S,5R)-5-[(6-methylpyridin-3-yl)carbamoyl]-1-(propan-2-yl)piperidine-3-carboxylic acid
• IUPAC传统名: (3S,5R)-1-isopropyl-5-[(6-methylpyridin-3-yl)carbamoyl]piperidine-3-carboxylic acid
• 别名: (3S*,5R*)-1-isopropyl-5-{[(6-methyl-3-pyridinyl)amino]carbonyl}-3-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.1865199
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.8844033
• LogD (pH = 7.4): -1.8141077
• Log P: -1.8144996
• 摩尔折射率: 84.1812 cm^3
• 极化性: 32.137615 Å^3
• 极化表面积: 82.53 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.97
• LOG S: -2.26
• 极化表面积: 82.53 Å^2
• 可自由旋转的化学键: 4