1-(cyclopropylmethyl)-4-[(2-phenyl-1H-imidazol-4-yl)methyl]piperazine

• ChemBase编号: 554126
• 分子式: C18H24N4
• 平均质量: 296.40996
• 单一同位素质量: 296.20009679
• SMILES: n1c([nH]cc1CN1CCN(CC2CC2)CC1)c1ccccc1
• Canonical SMILES: C1CC1CN1CCN(CC1)Cc1nc([nH]c1)c1ccccc1
• InChI: InChI=1S/C18H24N4/c1-2-4-16(5-3-1)18-19-12-17(20-18)14-22-10-8-21(9-11-22)13-15-6-7-15/h1-5,12,15H,6-11,13-14H2,(H,19,20)
• InChIKey: KCSJTXXHIYCMSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclopropylmethyl)-4-[(2-phenyl-1H-imidazol-4-yl)methyl]piperazine
• IUPAC传统名: 1-(cyclopropylmethyl)-4-[(2-phenyl-1H-imidazol-4-yl)methyl]piperazine
• 别名: 1-(cyclopropylmethyl)-4-[(2-phenyl-1H-imidazol-4-yl)methyl]piperazine

理论计算性质

JChem

• Acid pKa: 12.1953535
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.67984563
• LogD (pH = 7.4): 1.2411228
• Log P: 2.5301116
• 摩尔折射率: 100.127 cm^3
• 极化性: 35.619484 Å^3
• 极化表面积: 35.16 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: 1
• Log P: 3.35
• LOG S: -2.31
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 5