3-{1-[(2-butyl-1H-imidazol-4-yl)methyl]piperidin-4-yl}-1-(4-ethylpiperazin-1-yl)propan-1-one

• ChemBase编号: 591384
• 分子式: C22H39N5O
• 平均质量: 389.57796
• 单一同位素质量: 389.31546089
• SMILES: n1c(c[nH]c1CCCC)CN1CCC(CCC(=O)N2CCN(CC2)CC)CC1
• Canonical SMILES: CCCCc1[nH]cc(n1)CN1CCC(CC1)CCC(=O)N1CCN(CC1)CC
• InChI: InChI=1S/C22H39N5O/c1-3-5-6-21-23-17-20(24-21)18-26-11-9-19(10-12-26)7-8-22(28)27-15-13-25(4-2)14-16-27/h17,19H,3-16,18H2,1-2H3,(H,23,24)
• InChIKey: JNBMEMXUMKFDRM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(2-butyl-1H-imidazol-4-yl)methyl]piperidin-4-yl}-1-(4-ethylpiperazin-1-yl)propan-1-one
• IUPAC传统名: 3-{1-[(2-butyl-1H-imidazol-4-yl)methyl]piperidin-4-yl}-1-(4-ethylpiperazin-1-yl)propan-1-one
• 别名: 1-(3-{1-[(2-butyl-1H-imidazol-4-yl)methyl]-4-piperidinyl}propanoyl)-4-ethylpiperazine

理论计算性质

JChem

• Acid pKa: 13.286651
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.9869605
• LogD (pH = 7.4): 1.2261313
• Log P: 2.1410003
• 摩尔折射率: 115.2752 cm^3
• 极化性: 44.85768 Å^3
• 极化表面积: 55.47 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.84
• LOG S: -2.72
• 极化表面积: 55.47 Å^2
• 可自由旋转的化学键: 6