{1-[(2-butyl-1H-imidazol-4-yl)methyl]-3-(2-phenylethyl)piperidin-3-yl}methanol

• ChemBase编号: 455408
• 分子式: C22H33N3O
• 平均质量: 355.51692
• 单一同位素质量: 355.26236269
• SMILES: n1c(c[nH]c1CCCC)CN1CC(CCc2ccccc2)(CO)CCC1
• Canonical SMILES: CCCCc1[nH]cc(n1)CN1CCCC(C1)(CO)CCc1ccccc1
• InChI: InChI=1S/C22H33N3O/c1-2-3-10-21-23-15-20(24-21)16-25-14-7-12-22(17-25,18-26)13-11-19-8-5-4-6-9-19/h4-6,8-9,15,26H,2-3,7,10-14,16-18H2,1H3,(H,23,24)
• InChIKey: TYZPMIFSLCJSDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[(2-butyl-1H-imidazol-4-yl)methyl]-3-(2-phenylethyl)piperidin-3-yl}methanol
• IUPAC传统名: {1-[(2-butyl-1H-imidazol-4-yl)methyl]-3-(2-phenylethyl)piperidin-3-yl}methanol
• 别名: [1-[(2-butyl-1H-imidazol-4-yl)methyl]-3-(2-phenylethyl)-3-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 13.279562
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.8179696
• LogD (pH = 7.4): 3.4282718
• Log P: 3.9258924
• 摩尔折射率: 107.3863 cm^3
• 极化性: 41.957817 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: -4.29
• 极化表面积: 52.15 Å^2
• 可自由旋转的化学键: 7