1-[(5-cyclohexylthiophen-2-yl)methyl]-4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazine

• ChemBase编号: 445196
• 分子式: C20H30N4S
• 平均质量: 358.544
• 单一同位素质量: 358.21911798
• SMILES: c1(n(ccn1)C)CN1CCN(Cc2sc(cc2)C2CCCCC2)CC1
• Canonical SMILES: Cn1ccnc1CN1CCN(CC1)Cc1ccc(s1)C1CCCCC1
• InChI: InChI=1S/C20H30N4S/c1-22-10-9-21-20(22)16-24-13-11-23(12-14-24)15-18-7-8-19(25-18)17-5-3-2-4-6-17/h7-10,17H,2-6,11-16H2,1H3
• InChIKey: VMZCTFBEZJUYBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-cyclohexylthiophen-2-yl)methyl]-4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazine
• IUPAC传统名: 1-[(5-cyclohexylthiophen-2-yl)methyl]-4-[(1-methylimidazol-2-yl)methyl]piperazine
• 别名: 1-[(5-cyclohexyl-2-thienyl)methyl]-4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1186817
• LogD (pH = 7.4): 3.250096
• Log P: 3.8249178
• 摩尔折射率: 105.3845 cm^3
• 极化性: 40.759995 Å^3
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.25
• LOG S: -3.58
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 5