1-(2H-1,3-benzodioxol-5-ylmethyl)-4-{1-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]piperidin-3-yl}piperazine

• ChemBase编号: 616817
• 分子式: C24H35N5O2
• 平均质量: 425.567
• 单一同位素质量: 425.27907539
• SMILES: c1([nH]c(nc1C)CC)CN1CC(N2CCN(Cc3cc4c(OCO4)cc3)CC2)CCC1
• Canonical SMILES: CCc1[nH]c(c(n1)C)CN1CCCC(C1)N1CCN(CC1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C24H35N5O2/c1-3-24-25-18(2)21(26-24)16-28-8-4-5-20(15-28)29-11-9-27(10-12-29)14-19-6-7-22-23(13-19)31-17-30-22/h6-7,13,20H,3-5,8-12,14-17H2,1-2H3,(H,25,26)
• InChIKey: JQJXRHPQSNITLB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2H-1,3-benzodioxol-5-ylmethyl)-4-{1-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]piperidin-3-yl}piperazine
• IUPAC传统名: 1-(2H-1,3-benzodioxol-5-ylmethyl)-4-{1-[(2-ethyl-5-methyl-3H-imidazol-4-yl)methyl]piperidin-3-yl}piperazine
• 别名: 1-(1,3-benzodioxol-5-ylmethyl)-4-{1-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]-3-piperidinyl}piperazine

理论计算性质

JChem

• Acid pKa: 14.463424
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.3698385
• LogD (pH = 7.4): 0.82444334
• Log P: 2.3501797
• 摩尔折射率: 122.752 cm^3
• 极化性: 47.94521 Å^3
• 极化表面积: 56.86 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: 6
• 质子供体: 1
• Log P: 3.24
• LOG S: -1.65
• 极化表面积: 56.86 Å^2
• 可自由旋转的化学键: 5