[(3R,5R)-1-(2-aminopyridine-4-carbonyl)-5-{[(2-methoxyethyl)(methyl)amino]methyl}piperidin-3-yl]methanol

• ChemBase编号: 443246
• 分子式: C17H28N4O3
• 平均质量: 336.42922
• 单一同位素质量: 336.21614078
• SMILES: N1(C(=O)c2cc(ncc2)N)C[C@H](C[C@H](C1)CO)CN(CCOC)C
• Canonical SMILES: COCCN(C[C@H]1C[C@@H](CO)CN(C1)C(=O)c1ccnc(c1)N)C
• InChI: InChI=1S/C17H28N4O3/c1-20(5-6-24-2)9-13-7-14(12-22)11-21(10-13)17(23)15-3-4-19-16(18)8-15/h3-4,8,13-14,22H,5-7,9-12H2,1-2H3,(H2,18,19)/t13-,14-/m1/s1
• InChIKey: XCZNOQPBBXDTEL-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,5R)-1-(2-aminopyridine-4-carbonyl)-5-{[(2-methoxyethyl)(methyl)amino]methyl}piperidin-3-yl]methanol
• IUPAC传统名: [(3R,5R)-1-(2-aminopyridine-4-carbonyl)-5-{[(2-methoxyethyl)(methyl)amino]methyl}piperidin-3-yl]methanol
• 别名: ((3R*,5R*)-1-(2-aminoisonicotinoyl)-5-{[(2-methoxyethyl)(methyl)amino]methyl}piperidin-3-yl)methanol

理论计算性质

JChem

• Acid pKa: 15.430059
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -4.1407766
• LogD (pH = 7.4): -2.5337486
• Log P: -0.7290636
• 摩尔折射率: 95.3021 cm^3
• 极化性: 35.7914 Å^3
• 极化表面积: 91.92 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: 5
• 质子供体: 2
• Log P: -2.1
• LOG S: -2.05
• 极化表面积: 91.92 Å^2
• 可自由旋转的化学键: 7