6-[(3S,5R)-3-(hydroxymethyl)-5-{[(2-methoxyethyl)(methyl)amino]methyl}piperidin-1-yl]pyridine-3-carboxylic acid

• ChemBase编号: 413407
• 分子式: C17H27N3O4
• 平均质量: 337.41398
• 单一同位素质量: 337.20015636
• SMILES: N1(c2ncc(C(=O)O)cc2)C[C@H](C[C@@H](C1)CO)CN(CCOC)C
• Canonical SMILES: COCCN(C[C@H]1C[C@H](CO)CN(C1)c1ccc(cn1)C(=O)O)C
• InChI: InChI=1S/C17H27N3O4/c1-19(5-6-24-2)9-13-7-14(12-21)11-20(10-13)16-4-3-15(8-18-16)17(22)23/h3-4,8,13-14,21H,5-7,9-12H2,1-2H3,(H,22,23)/t13-,14+/m1/s1
• InChIKey: NIONPVWLKZGJGI-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(3S,5R)-3-(hydroxymethyl)-5-{[(2-methoxyethyl)(methyl)amino]methyl}piperidin-1-yl]pyridine-3-carboxylic acid
• IUPAC传统名: 6-[(3S,5R)-3-(hydroxymethyl)-5-{[(2-methoxyethyl)(methyl)amino]methyl}piperidin-1-yl]pyridine-3-carboxylic acid
• 别名: 6-((3S*,5R*)-3-(hydroxymethyl)-5-{[(2-methoxyethyl)(methyl)amino]methyl}piperidin-1-yl)nicotinic acid

理论计算性质

JChem

• Acid pKa: 1.9780405
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.9858773
• LogD (pH = 7.4): -2.199089
• Log P: -2.1848154
• 摩尔折射率: 93.4147 cm^3
• 极化性: 35.296494 Å^3
• 极化表面积: 86.13 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.9
• LOG S: -2.66
• 极化表面积: 86.13 Å^2
• 可自由旋转的化学键: 8