1-[(2-butyl-1H-imidazol-4-yl)methyl]-4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazine

• ChemBase编号: 793102
• 分子式: C22H32N4
• 平均质量: 352.51628
• 单一同位素质量: 352.26269704
• SMILES: n1c(c[nH]c1CCCC)CN1CCN(C2Cc3c(CC2)cccc3)CC1
• Canonical SMILES: CCCCc1[nH]cc(n1)CN1CCN(CC1)C1CCc2c(C1)cccc2
• InChI: InChI=1S/C22H32N4/c1-2-3-8-22-23-16-20(24-22)17-25-11-13-26(14-12-25)21-10-9-18-6-4-5-7-19(18)15-21/h4-7,16,21H,2-3,8-15,17H2,1H3,(H,23,24)
• InChIKey: MAOXTPJOPZCRLY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-butyl-1H-imidazol-4-yl)methyl]-4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazine
• IUPAC传统名: 1-[(2-butyl-1H-imidazol-4-yl)methyl]-4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazine
• 别名: 1-[(2-butyl-1H-imidazol-4-yl)methyl]-4-(1,2,3,4-tetrahydro-2-naphthalenyl)piperazine

理论计算性质

JChem

• Acid pKa: 13.286637
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.13620971
• LogD (pH = 7.4): 2.6202958
• Log P: 3.9948604
• 摩尔折射率: 108.3014 cm^3
• 极化性: 42.070854 Å^3
• 极化表面积: 35.16 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: 3
• 质子供体: 1
• Log P: 2.5
• LOG S: -2.9
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 6