1-(4-benzylpiperazin-1-yl)-3-{1-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]piperidin-3-yl}propan-1-one

• ChemBase编号: 639860
• 分子式: C26H39N5O
• 平均质量: 437.62076
• 单一同位素质量: 437.31546089
• SMILES: c1([nH]c(nc1C)CC)CN1CC(CCC(=O)N2CCN(Cc3ccccc3)CC2)CCC1
• Canonical SMILES: CCc1nc(c([nH]1)CN1CCCC(C1)CCC(=O)N1CCN(CC1)Cc1ccccc1)C
• InChI: InChI=1S/C26H39N5O/c1-3-25-27-21(2)24(28-25)20-30-13-7-10-23(19-30)11-12-26(32)31-16-14-29(15-17-31)18-22-8-5-4-6-9-22/h4-6,8-9,23H,3,7,10-20H2,1-2H3,(H,27,28)
• InChIKey: NZWCKIYRPBXMNP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-benzylpiperazin-1-yl)-3-{1-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]piperidin-3-yl}propan-1-one
• IUPAC传统名: 1-(4-benzylpiperazin-1-yl)-3-{1-[(2-ethyl-5-methyl-3H-imidazol-4-yl)methyl]piperidin-3-yl}propan-1-one
• 别名: 1-benzyl-4-(3-{1-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]-3-piperidinyl}propanoyl)piperazine

理论计算性质

JChem

• Acid pKa: 14.463442
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.0656915
• LogD (pH = 7.4): 1.5530351
• Log P: 2.667381
• 摩尔折射率: 130.8514 cm^3
• 极化性: 50.70014 Å^3
• 极化表面积: 55.47 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.31
• LOG S: -3.8
• 极化表面积: 55.47 Å^2
• 可自由旋转的化学键: 7