{1-[(2-butyl-1H-imidazol-4-yl)methyl]-4-(2-phenylethyl)piperidin-4-yl}methanol

• ChemBase编号: 335216
• 分子式: C22H33N3O
• 平均质量: 355.51692
• 单一同位素质量: 355.26236269
• SMILES: n1c(c[nH]c1CCCC)CN1CCC(CCc2ccccc2)(CC1)CO
• Canonical SMILES: CCCCc1[nH]cc(n1)CN1CCC(CC1)(CO)CCc1ccccc1
• InChI: InChI=1S/C22H33N3O/c1-2-3-9-21-23-16-20(24-21)17-25-14-12-22(18-26,13-15-25)11-10-19-7-5-4-6-8-19/h4-8,16,26H,2-3,9-15,17-18H2,1H3,(H,23,24)
• InChIKey: LSFKJFMCXIMYIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[(2-butyl-1H-imidazol-4-yl)methyl]-4-(2-phenylethyl)piperidin-4-yl}methanol
• IUPAC传统名: {1-[(2-butyl-1H-imidazol-4-yl)methyl]-4-(2-phenylethyl)piperidin-4-yl}methanol
• 别名: [1-[(2-butyl-1H-imidazol-4-yl)methyl]-4-(2-phenylethyl)-4-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 13.280104
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.6786052
• LogD (pH = 7.4): 3.2843595
• Log P: 3.769985
• 摩尔折射率: 107.5403 cm^3
• 极化性: 41.95782 Å^3
• 极化表面积: 52.15 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.85
• LOG S: -4.37
• 极化表面积: 52.15 Å^2
• 可自由旋转的化学键: 7