{1-[(1-ethyl-1H-1,3-benzodiazol-2-yl)methyl]piperidin-4-yl}(pyridin-2-yl)methanol

• ChemBase编号: 736157
• 分子式: C21H26N4O
• 平均质量: 350.45734
• 单一同位素质量: 350.21066147
• SMILES: c1(nc2c(n1CC)cccc2)CN1CCC(C(c2ncccc2)O)CC1
• Canonical SMILES: CCn1c(CN2CCC(CC2)C(c2ccccn2)O)nc2c1cccc2
• InChI: InChI=1S/C21H26N4O/c1-2-25-19-9-4-3-7-17(19)23-20(25)15-24-13-10-16(11-14-24)21(26)18-8-5-6-12-22-18/h3-9,12,16,21,26H,2,10-11,13-15H2,1H3
• InChIKey: VNQVCJHPYHCFLL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.552053
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5982693
• LogD (pH = 7.4): 2.174927
• Log P: 2.4334404
• 摩尔折射率: 102.7046 cm^3
• 极化性: 41.27852 Å^3
• 极化表面积: 54.18 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: 4
• 质子供体: 1
• Log P: 2.77
• LOG S: -1.81
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 5