2-[1-(propan-2-yl)piperidin-4-yl]-1-[4-(pyridin-4-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]ethan-1-one

• ChemBase编号: 823097
• 分子式: C21H29N5O
• 平均质量: 367.48786
• 单一同位素质量: 367.23721057
• SMILES: N1(C(c2c([nH]cn2)CC1)c1ccncc1)C(=O)CC1CCN(CC1)C(C)C
• Canonical SMILES: O=C(N1CCc2c(C1c1ccncc1)nc[nH]2)CC1CCN(CC1)C(C)C
• InChI: InChI=1S/C21H29N5O/c1-15(2)25-10-5-16(6-11-25)13-19(27)26-12-7-18-20(24-14-23-18)21(26)17-3-8-22-9-4-17/h3-4,8-9,14-16,21H,5-7,10-13H2,1-2H3,(H,23,24)
• InChIKey: IHAFJBSVKAAUNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(propan-2-yl)piperidin-4-yl]-1-[4-(pyridin-4-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]ethan-1-one
• IUPAC传统名: 2-(1-isopropylpiperidin-4-yl)-1-[4-(pyridin-4-yl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]ethanone
• 别名: 5-[(1-isopropyl-4-piperidinyl)acetyl]-4-(4-pyridinyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.333149
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.8777182
• LogD (pH = 7.4): -0.93442255
• Log P: 1.0030942
• 摩尔折射率: 106.2718 cm^3
• 极化性: 41.04512 Å^3
• 极化表面积: 65.12 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: 0.94
• LOG S: -1.38
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 4