methyl 6-{[4-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]methyl}pyridine-2-carboxylate

• ChemBase编号: 538330
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: n1c([nH]c2c1c(ccc2)C)C1CCN(Cc2nc(C(=O)OC)ccc2)CC1
• Canonical SMILES: COC(=O)c1cccc(n1)CN1CCC(CC1)c1nc2c([nH]1)cccc2C
• InChI: InChI=1S/C21H24N4O2/c1-14-5-3-7-17-19(14)24-20(23-17)15-9-11-25(12-10-15)13-16-6-4-8-18(22-16)21(26)27-2/h3-8,15H,9-13H2,1-2H3,(H,23,24)
• InChIKey: PHFSEAPCUAZAMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-{[4-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]methyl}pyridine-2-carboxylate
• IUPAC传统名: methyl 6-{[4-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]methyl}pyridine-2-carboxylate
• 别名: methyl 6-{[4-(4-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]methyl}pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 12.866578
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.740536
• LogD (pH = 7.4): 2.8643348
• Log P: 3.1602159
• 摩尔折射率: 103.7635 cm^3
• 极化性: 41.302116 Å^3
• 极化表面积: 71.11 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: 5
• 质子供体: 1
• Log P: 2.29
• LOG S: -2.81
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 5