3-methyl-1-[1-({2-methylimidazo[1,2-a]pyridin-3-yl}methyl)piperidin-4-yl]butan-1-ol

• ChemBase编号: 644339
• 分子式: C19H29N3O
• 平均质量: 315.45306
• 单一同位素质量: 315.23106256
• SMILES: c1(n2c(nc1C)cccc2)CN1CCC(C(CC(C)C)O)CC1
• Canonical SMILES: CC(CC(C1CCN(CC1)Cc1c(C)nc2n1cccc2)O)C
• InChI: InChI=1S/C19H29N3O/c1-14(2)12-18(23)16-7-10-21(11-8-16)13-17-15(3)20-19-6-4-5-9-22(17)19/h4-6,9,14,16,18,23H,7-8,10-13H2,1-3H3
• InChIKey: ULENMKNMOJOTIO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.938682
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.7485808
• LogD (pH = 7.4): 1.1782249
• Log P: 2.201663
• 摩尔折射率: 95.5828 cm^3
• 极化性: 36.730827 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: 2.93
• LOG S: -3.0
• 极化表面积: 40.77 Å^2
• 可自由旋转的化学键: 5