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

• ChemBase编号: 492663
• 分子式: C23H28FN3O
• 平均质量: 381.4863232
• 单一同位素质量: 381.22164075
• SMILES: c1(nc2c(n1CC)cccc2)CN1CC(Cc2c(F)cccc2)(CO)CCC1
• Canonical SMILES: CCn1c(CN2CCCC(C2)(CO)Cc2ccccc2F)nc2c1cccc2
• InChI: InChI=1S/C23H28FN3O/c1-2-27-21-11-6-5-10-20(21)25-22(27)15-26-13-7-12-23(16-26,17-28)14-18-8-3-4-9-19(18)24/h3-6,8-11,28H,2,7,12-17H2,1H3
• InChIKey: WHHCLEXXLZTTQA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.060292
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.090015
• LogD (pH = 7.4): 3.633321
• Log P: 3.8881946
• 摩尔折射率: 110.1823 cm^3
• 极化性: 43.57211 Å^3
• 极化表面积: 41.29 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: 1
• Log P: 3.75
• LOG S: -3.65
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 5