1-{3-[(dimethylamino)methyl]-3-hydroxypiperidin-1-yl}-3-{3-methyl-3H-imidazo[4,5-b]pyridin-2-yl}propan-1-one

• ChemBase编号: 401583
• 分子式: C18H27N5O2
• 平均质量: 345.43928
• 单一同位素质量: 345.21647513
• SMILES: n1(c(nc2c1nccc2)CCC(=O)N1CC(CN(C)C)(O)CCC1)C
• Canonical SMILES: CN(CC1(O)CCCN(C1)C(=O)CCc1nc2c(n1C)nccc2)C
• InChI: InChI=1S/C18H27N5O2/c1-21(2)12-18(25)9-5-11-23(13-18)16(24)8-7-15-20-14-6-4-10-19-17(14)22(15)3/h4,6,10,25H,5,7-9,11-13H2,1-3H3
• InChIKey: MFGGDEWNVCGNEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[(dimethylamino)methyl]-3-hydroxypiperidin-1-yl}-3-{3-methyl-3H-imidazo[4,5-b]pyridin-2-yl}propan-1-one
• IUPAC传统名: 1-{3-[(dimethylamino)methyl]-3-hydroxypiperidin-1-yl}-3-{3-methylimidazo[4,5-b]pyridin-2-yl}propan-1-one
• 别名: 3-[(dimethylamino)methyl]-1-[3-(3-methyl-3H-imidazo[4,5-b]pyridin-2-yl)propanoyl]-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.023285
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.25811
• LogD (pH = 7.4): -1.660879
• Log P: -0.06081755
• 摩尔折射率: 96.0227 cm^3
• 极化性: 37.736618 Å^3
• 极化表面积: 74.49 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: 5
• 质子供体: 1
• Log P: -0.04
• LOG S: -3.0
• 极化表面积: 74.49 Å^2
• 可自由旋转的化学键: 5