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

• ChemBase编号: 432967
• 分子式: C21H30ClN3O
• 平均质量: 375.9354
• 单一同位素质量: 375.20774028
• SMILES: n1c(c[nH]c1CCCC)CN1CCC(Cc2ccc(Cl)cc2)(CC1)CO
• Canonical SMILES: CCCCc1[nH]cc(n1)CN1CCC(CC1)(CO)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C21H30ClN3O/c1-2-3-4-20-23-14-19(24-20)15-25-11-9-21(16-26,10-12-25)13-17-5-7-18(22)8-6-17/h5-8,14,26H,2-4,9-13,15-16H2,1H3,(H,23,24)
• InChIKey: LMRLFDCMDDPSKD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.279948
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.865467
• LogD (pH = 7.4): 3.463455
• Log P: 3.9294608
• 摩尔折射率: 107.7441 cm^3
• 极化性: 41.952614 Å^3
• 极化表面积: 52.15 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 4.04
• LOG S: -4.27
• 极化表面积: 52.15 Å^2
• 可自由旋转的化学键: 6