N-({1-[2-(2-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N-methyl-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxamide

• ChemBase编号: 349318
• 分子式: C22H30FN5O
• 平均质量: 399.5049032
• 单一同位素质量: 399.24343883
• SMILES: C1(c2nc[nH]c2CCN1)C(=O)N(CC1CCN(CCc2c(F)cccc2)CC1)C
• Canonical SMILES: O=C(C1NCCc2c1nc[nH]2)N(CC1CCN(CC1)CCc1ccccc1F)C
• InChI: InChI=1S/C22H30FN5O/c1-27(22(29)21-20-19(6-10-24-21)25-15-26-20)14-16-7-11-28(12-8-16)13-9-17-4-2-3-5-18(17)23/h2-5,15-16,21,24H,6-14H2,1H3,(H,25,26)
• InChIKey: VJLIHHKLXGTCJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[2-(2-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N-methyl-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxamide
• IUPAC传统名: N-({1-[2-(2-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N-methyl-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxamide
• 别名: N-({1-[2-(2-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N-methyl-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.888818
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.6775517
• LogD (pH = 7.4): 0.2279707
• Log P: 1.5037553
• 摩尔折射率: 112.4849 cm^3
• 极化性: 42.98121 Å^3
• 极化表面积: 64.26 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: 4
• 质子供体: 2
• Log P: 0.72
• LOG S: -2.73
• 极化表面积: 64.26 Å^2
• 可自由旋转的化学键: 6