1-[1-(1-{[2-(cyclopentylmethyl)-1H-imidazol-4-yl]methyl}piperidin-4-yl)ethyl]-4-methylpiperazine

• ChemBase编号: 859211
• 分子式: C22H39N5
• 平均质量: 373.57856
• 单一同位素质量: 373.32054627
• SMILES: n1c(c[nH]c1CC1CCCC1)CN1CCC(C(N2CCN(CC2)C)C)CC1
• Canonical SMILES: CC(N1CCN(CC1)C)C1CCN(CC1)Cc1nc([nH]c1)CC1CCCC1
• InChI: InChI=1S/C22H39N5/c1-18(27-13-11-25(2)12-14-27)20-7-9-26(10-8-20)17-21-16-23-22(24-21)15-19-5-3-4-6-19/h16,18-20H,3-15,17H2,1-2H3,(H,23,24)
• InChIKey: XFTOIVCRMRXTQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(1-{[2-(cyclopentylmethyl)-1H-imidazol-4-yl]methyl}piperidin-4-yl)ethyl]-4-methylpiperazine
• IUPAC传统名: 1-[1-(1-{[2-(cyclopentylmethyl)-1H-imidazol-4-yl]methyl}piperidin-4-yl)ethyl]-4-methylpiperazine
• 别名: 1-[1-(1-{[2-(cyclopentylmethyl)-1H-imidazol-4-yl]methyl}-4-piperidinyl)ethyl]-4-methylpiperazine

理论计算性质

JChem

• Acid pKa: 13.25936
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.64839
• LogD (pH = 7.4): 0.106329374
• Log P: 2.6093457
• 摩尔折射率: 113.3883 cm^3
• 极化性: 44.46534 Å^3
• 极化表面积: 38.4 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: 4
• 质子供体: 1
• Log P: 1.48
• LOG S: -2.18
• 极化表面积: 38.4 Å^2
• 可自由旋转的化学键: 6