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

• ChemBase编号: 416757
• 分子式: C19H26N4
• 平均质量: 310.43654
• 单一同位素质量: 310.21574685
• SMILES: c1(n(ccn1)C)CN1CCN(C2Cc3c(CC2)cccc3)CC1
• Canonical SMILES: Cn1ccnc1CN1CCN(CC1)C1CCc2c(C1)cccc2
• InChI: InChI=1S/C19H26N4/c1-21-9-8-20-19(21)15-22-10-12-23(13-11-22)18-7-6-16-4-2-3-5-17(16)14-18/h2-5,8-9,18H,6-7,10-15H2,1H3
• InChIKey: HKAFPSUUJVECCL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.90506476
• LogD (pH = 7.4): 1.2123325
• Log P: 2.4974933
• 摩尔折射率: 94.7777 cm^3
• 极化性: 36.53171 Å^3
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.09
• LOG S: -2.24
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 3