1-({2-methylimidazo[1,2-a]pyridin-3-yl}methyl)-3-(piperidin-1-ylmethyl)pyrrolidin-3-ol

• ChemBase编号: 501348
• 分子式: C19H28N4O
• 平均质量: 328.45182
• 单一同位素质量: 328.22631154
• SMILES: c1(n2c(nc1C)cccc2)CN1CC(CN2CCCCC2)(CC1)O
• Canonical SMILES: Cc1nc2n(c1CN1CCC(C1)(O)CN1CCCCC1)cccc2
• InChI: InChI=1S/C19H28N4O/c1-16-17(23-11-6-3-7-18(23)20-16)13-22-12-8-19(24,15-22)14-21-9-4-2-5-10-21/h3,6-7,11,24H,2,4-5,8-10,12-15H2,1H3
• InChIKey: KRLQHMQGIWZYFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({2-methylimidazo[1,2-a]pyridin-3-yl}methyl)-3-(piperidin-1-ylmethyl)pyrrolidin-3-ol
• IUPAC传统名: 1-({2-methylimidazo[1,2-a]pyridin-3-yl}methyl)-3-(piperidin-1-ylmethyl)pyrrolidin-3-ol
• 别名: 1-[(2-methylimidazo[1,2-a]pyridin-3-yl)methyl]-3-(piperidin-1-ylmethyl)pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.001854
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.186379
• LogD (pH = 7.4): -1.7862586
• Log P: 0.8031967
• 摩尔折射率: 97.8577 cm^3
• 极化性: 37.523228 Å^3
• 极化表面积: 44.01 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.03
• LOG S: -2.32
• 极化表面积: 44.01 Å^2
• 可自由旋转的化学键: 4