[3-(cyclopropylmethyl)-1-({3-methylimidazo[1,5-a]pyridin-1-yl}methyl)piperidin-3-yl]methanol

• ChemBase编号: 696867
• 分子式: C19H27N3O
• 平均质量: 313.43718
• 单一同位素质量: 313.2154125
• SMILES: c1(nc(n2c1cccc2)C)CN1CC(CC2CC2)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)Cc1nc(n2c1cccc2)C)CC1CC1
• InChI: InChI=1S/C19H27N3O/c1-15-20-17(18-5-2-3-10-22(15)18)12-21-9-4-8-19(13-21,14-23)11-16-6-7-16/h2-3,5,10,16,23H,4,6-9,11-14H2,1H3
• InChIKey: MUCQSJBNXLZKLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [3-(cyclopropylmethyl)-1-({3-methylimidazo[1,5-a]pyridin-1-yl}methyl)piperidin-3-yl]methanol
• IUPAC传统名: [3-(cyclopropylmethyl)-1-({3-methylimidazo[1,5-a]pyridin-1-yl}methyl)piperidin-3-yl]methanol
• 别名: {3-(cyclopropylmethyl)-1-[(3-methylimidazo[1,5-a]pyridin-1-yl)methyl]piperidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.070781
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.708832
• LogD (pH = 7.4): 0.699836
• Log P: 1.5823382
• 摩尔折射率: 93.5327 cm^3
• 极化性: 36.678066 Å^3
• 极化表面积: 40.77 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: 3
• 质子供体: 1
• Log P: 2.11
• LOG S: -2.28
• 极化表面积: 40.77 Å^2
• 可自由旋转的化学键: 5