1-[1-(1H-imidazol-2-ylmethyl)piperidin-3-yl]-4-phenylpiperazine

• ChemBase编号: 344160
• 分子式: C19H27N5
• 平均质量: 325.45118
• 单一同位素质量: 325.22664589
• SMILES: N1(C2CN(Cc3ncc[nH]3)CCC2)CCN(CC1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)N1CCN(CC1)C1CCCN(C1)Cc1ncc[nH]1
• InChI: InChI=1S/C19H27N5/c1-2-5-17(6-3-1)23-11-13-24(14-12-23)18-7-4-10-22(15-18)16-19-20-8-9-21-19/h1-3,5-6,8-9,18H,4,7,10-16H2,(H,20,21)
• InChIKey: MRKVDIDEQUBLTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(1H-imidazol-2-ylmethyl)piperidin-3-yl]-4-phenylpiperazine
• IUPAC传统名: 1-[1-(1H-imidazol-2-ylmethyl)piperidin-3-yl]-4-phenylpiperazine
• 别名: 1-[1-(1H-imidazol-2-ylmethyl)-3-piperidinyl]-4-phenylpiperazine

理论计算性质

JChem

• Acid pKa: 12.618494
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1922253
• LogD (pH = 7.4): 1.0181454
• Log P: 2.0917878
• 摩尔折射率: 98.6614 cm^3
• 极化性: 37.902172 Å^3
• 极化表面积: 38.4 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.74
• LOG S: -2.23
• 极化表面积: 38.4 Å^2
• 可自由旋转的化学键: 4