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

• ChemBase编号: 436697
• 分子式: C22H33N3O2
• 平均质量: 371.51632
• 单一同位素质量: 371.25727731
• SMILES: n1c(c[nH]c1CCCC)CN1CCC(CC1)(CO)CCOc1ccccc1
• Canonical SMILES: CCCCc1[nH]cc(n1)CN1CCC(CC1)(CO)CCOc1ccccc1
• InChI: InChI=1S/C22H33N3O2/c1-2-3-9-21-23-16-19(24-21)17-25-13-10-22(18-26,11-14-25)12-15-27-20-7-5-4-6-8-20/h4-8,16,26H,2-3,9-15,17-18H2,1H3,(H,23,24)
• InChIKey: VPZLDDXEAHCRAR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.280051
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1160744
• LogD (pH = 7.4): 2.6824112
• Log P: 3.089085
• 摩尔折射率: 109.0329 cm^3
• 极化性: 42.69568 Å^3
• 极化表面积: 61.38 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.27
• LOG S: -4.11
• 极化表面积: 61.38 Å^2
• 可自由旋转的化学键: 8