(3S,5S)-5-[(6-methylpyridin-3-yl)carbamoyl]-1-(oxan-4-yl)piperidine-3-carboxylic acid

• ChemBase编号: 446837
• 分子式: C18H25N3O4
• 平均质量: 347.4088
• 单一同位素质量: 347.1845063
• SMILES: N1(C[C@@H](C(=O)Nc2cnc(cc2)C)C[C@@H](C1)C(=O)O)C1CCOCC1
• Canonical SMILES: O=C([C@@H]1CN(C[C@H](C1)C(=O)O)C1CCOCC1)Nc1ccc(nc1)C
• InChI: InChI=1S/C18H25N3O4/c1-12-2-3-15(9-19-12)20-17(22)13-8-14(18(23)24)11-21(10-13)16-4-6-25-7-5-16/h2-3,9,13-14,16H,4-8,10-11H2,1H3,(H,20,22)(H,23,24)/t13-,14-/m0/s1
• InChIKey: OMPLJPLYRWUUPA-KBPBESRZSA-N

名称和登记号

名称

• IUPAC标准名: (3S,5S)-5-[(6-methylpyridin-3-yl)carbamoyl]-1-(oxan-4-yl)piperidine-3-carboxylic acid
• IUPAC传统名: (3S,5S)-5-[(6-methylpyridin-3-yl)carbamoyl]-1-(oxan-4-yl)piperidine-3-carboxylic acid
• 别名: (3S*,5S*)-5-{[(6-methyl-3-pyridinyl)amino]carbonyl}-1-(tetrahydro-2H-pyran-4-yl)-3-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.1291406
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.6978378
• LogD (pH = 7.4): -2.6255894
• Log P: -2.6265812
• 摩尔折射率: 93.4893 cm^3
• 极化性: 35.808086 Å^3
• 极化表面积: 91.76 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: 6
• 质子供体: 2
• Log P: 1.94
• LOG S: -3.39
• 极化表面积: 91.76 Å^2
• 可自由旋转的化学键: 4