3-[1-({3-methylimidazo[1,5-a]pyridin-1-yl}methyl)piperidin-4-yl]-N-(3-methylphenyl)propanamide

• ChemBase编号: 579675
• 分子式: C24H30N4O
• 平均质量: 390.5212
• 单一同位素质量: 390.2419616
• SMILES: c1(nc(n2c1cccc2)C)CN1CCC(CCC(=O)Nc2cc(ccc2)C)CC1
• Canonical SMILES: O=C(Nc1cccc(c1)C)CCC1CCN(CC1)Cc1nc(n2c1cccc2)C
• InChI: InChI=1S/C24H30N4O/c1-18-6-5-7-21(16-18)26-24(29)10-9-20-11-14-27(15-12-20)17-22-23-8-3-4-13-28(23)19(2)25-22/h3-8,13,16,20H,9-12,14-15,17H2,1-2H3,(H,26,29)
• InChIKey: DHEIKFNIHHLPHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-({3-methylimidazo[1,5-a]pyridin-1-yl}methyl)piperidin-4-yl]-N-(3-methylphenyl)propanamide
• IUPAC传统名: 3-[1-({3-methylimidazo[1,5-a]pyridin-1-yl}methyl)piperidin-4-yl]-N-(3-methylphenyl)propanamide
• 别名: 3-{1-[(3-methylimidazo[1,5-a]pyridin-1-yl)methyl]piperidin-4-yl}-N-(3-methylphenyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.218746
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.82066375
• LogD (pH = 7.4): 2.244151
• Log P: 3.211343
• 摩尔折射率: 119.6744 cm^3
• 极化性: 45.673294 Å^3
• 极化表面积: 49.64 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: 3
• 质子供体: 1
• Log P: 3.17
• LOG S: -4.75
• 极化表面积: 49.64 Å^2
• 可自由旋转的化学键: 6