3-[(dimethylamino)methyl]-1-{3-methyl-3H-imidazo[4,5-b]pyridine-6-carbonyl}piperidin-3-ol

• ChemBase编号: 540639
• 分子式: C16H23N5O2
• 平均质量: 317.38612
• 单一同位素质量: 317.185175
• SMILES: c12n(cnc2cc(C(=O)N2CC(CN(C)C)(O)CCC2)cn1)C
• Canonical SMILES: CN(CC1(O)CCCN(C1)C(=O)c1cnc2c(c1)ncn2C)C
• InChI: InChI=1S/C16H23N5O2/c1-19(2)9-16(23)5-4-6-21(10-16)15(22)12-7-13-14(17-8-12)20(3)11-18-13/h7-8,11,23H,4-6,9-10H2,1-3H3
• InChIKey: VFABSQGUVRWKNI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(dimethylamino)methyl]-1-{3-methyl-3H-imidazo[4,5-b]pyridine-6-carbonyl}piperidin-3-ol
• IUPAC传统名: 3-[(dimethylamino)methyl]-1-{3-methylimidazo[4,5-b]pyridine-6-carbonyl}piperidin-3-ol
• 别名: 3-[(dimethylamino)methyl]-1-[(3-methyl-3H-imidazo[4,5-b]pyridin-6-yl)carbonyl]-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.022666
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.5486321
• LogD (pH = 7.4): -1.9512179
• Log P: -0.35116214
• 摩尔折射率: 87.9449 cm^3
• 极化性: 33.84969 Å^3
• 极化表面积: 74.49 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.74
• LOG S: -2.19
• 极化表面积: 74.49 Å^2
• 可自由旋转的化学键: 3