2-(1-{[1-({3-methylimidazo[1,5-a]pyridin-1-yl}methyl)piperidin-3-yl]methyl}-1H-1,2,3-triazol-4-yl)ethan-1-ol

• ChemBase编号: 490377
• 分子式: C19H26N6O
• 平均质量: 354.44934
• 单一同位素质量: 354.21680948
• SMILES: c1(nc(n2c1cccc2)C)CN1CC(Cn2nnc(c2)CCO)CCC1
• Canonical SMILES: OCCc1nnn(c1)CC1CCCN(C1)Cc1nc(n2c1cccc2)C
• InChI: InChI=1S/C19H26N6O/c1-15-20-18(19-6-2-3-9-25(15)19)14-23-8-4-5-16(11-23)12-24-13-17(7-10-26)21-22-24/h2-3,6,9,13,16,26H,4-5,7-8,10-12,14H2,1H3
• InChIKey: OVPUSKGJMVRRQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-{[1-({3-methylimidazo[1,5-a]pyridin-1-yl}methyl)piperidin-3-yl]methyl}-1H-1,2,3-triazol-4-yl)ethan-1-ol
• IUPAC传统名: 2-(1-{[1-({3-methylimidazo[1,5-a]pyridin-1-yl}methyl)piperidin-3-yl]methyl}-1,2,3-triazol-4-yl)ethanol
• 别名: 2-[1-({1-[(3-methylimidazo[1,5-a]pyridin-1-yl)methyl]-3-piperidinyl}methyl)-1H-1,2,3-triazol-4-yl]ethanol

理论计算性质

JChem

• Acid pKa: 15.524849
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.852489
• LogD (pH = 7.4): -0.42696622
• Log P: 0.46749806
• 摩尔折射率: 113.2916 cm^3
• 极化性: 39.075375 Å^3
• 极化表面积: 71.48 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.64
• LOG S: -1.32
• 极化表面积: 71.48 Å^2
• 可自由旋转的化学键: 6