2-{2-[(3S,4S)-4-[(dimethylamino)methyl]-3-hydroxypiperidin-1-yl]pyrimidin-4-yl}pyridine-4-carboxylic acid

• ChemBase编号: 618183
• 分子式: C18H23N5O3
• 平均质量: 357.40692
• 单一同位素质量: 357.18008962
• SMILES: c1(N2C[C@H]([C@H](CN(C)C)CC2)O)nc(c2cc(C(=O)O)ccn2)ccn1
• Canonical SMILES: CN(C[C@@H]1CCN(C[C@H]1O)c1nccc(n1)c1nccc(c1)C(=O)O)C
• InChI: InChI=1S/C18H23N5O3/c1-22(2)10-13-5-8-23(11-16(13)24)18-20-7-4-14(21-18)15-9-12(17(25)26)3-6-19-15/h3-4,6-7,9,13,16,24H,5,8,10-11H2,1-2H3,(H,25,26)/t13-,16+/m0/s1
• InChIKey: KEEQPYCPAVOIBV-XJKSGUPXSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[(3S,4S)-4-[(dimethylamino)methyl]-3-hydroxypiperidin-1-yl]pyrimidin-4-yl}pyridine-4-carboxylic acid
• IUPAC传统名: 2-{2-[(3S,4S)-4-[(dimethylamino)methyl]-3-hydroxypiperidin-1-yl]pyrimidin-4-yl}pyridine-4-carboxylic acid
• 别名: 2-(2-{(3S*,4S*)-4-[(dimethylamino)methyl]-3-hydroxypiperidin-1-yl}pyrimidin-4-yl)isonicotinic acid

理论计算性质

JChem

• Acid pKa: 3.6442597
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -1.5861901
• LogD (pH = 7.4): -1.5846661
• Log P: -1.582629
• 摩尔折射率: 98.1202 cm^3
• 极化性: 38.22032 Å^3
• 极化表面积: 102.68 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: 7
• 质子供体: 2
• Log P: 0.97
• LOG S: -2.63
• 极化表面积: 102.68 Å^2
• 可自由旋转的化学键: 5