2-(4-{[4-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]methyl}phenoxy)ethan-1-ol

• ChemBase编号: 327765
• 分子式: C22H27N3O2
• 平均质量: 365.46868
• 单一同位素质量: 365.21032712
• SMILES: n1c([nH]c2c1c(ccc2)C)C1CCN(Cc2ccc(cc2)OCCO)CC1
• Canonical SMILES: OCCOc1ccc(cc1)CN1CCC(CC1)c1nc2c([nH]1)cccc2C
• InChI: InChI=1S/C22H27N3O2/c1-16-3-2-4-20-21(16)24-22(23-20)18-9-11-25(12-10-18)15-17-5-7-19(8-6-17)27-14-13-26/h2-8,18,26H,9-15H2,1H3,(H,23,24)
• InChIKey: VFLXCGPVTVJLHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[4-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]methyl}phenoxy)ethan-1-ol
• IUPAC传统名: 2-(4-{[4-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]methyl}phenoxy)ethanol
• 别名: 2-(4-{[4-(4-methyl-1H-benzimidazol-2-yl)-1-piperidinyl]methyl}phenoxy)ethanol

理论计算性质

JChem

• Acid pKa: 12.864106
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.46136296
• LogD (pH = 7.4): 1.7371604
• Log P: 3.2593157
• 摩尔折射率: 107.5448 cm^3
• 极化性: 42.773 Å^3
• 极化表面积: 61.38 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: 2.95
• LOG S: -3.38
• 极化表面积: 61.38 Å^2
• 可自由旋转的化学键: 6