1-(2H-1,3-benzodioxol-5-ylmethyl)-4-[3-(5-methylthiophen-2-yl)-5-(1H-1,2,3,4-tetrazol-1-yl)benzoyl]piperazine

• ChemBase编号: 402462
• 分子式: C25H24N6O3S
• 平均质量: 488.56146
• 单一同位素质量: 488.16305966
• SMILES: n1(nnnc1)c1cc(C(=O)N2CCN(Cc3cc4c(OCO4)cc3)CC2)cc(c2sc(cc2)C)c1
• Canonical SMILES: Cc1ccc(s1)c1cc(cc(c1)n1cnnn1)C(=O)N1CCN(CC1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C25H24N6O3S/c1-17-2-5-24(35-17)19-11-20(13-21(12-19)31-15-26-27-28-31)25(32)30-8-6-29(7-9-30)14-18-3-4-22-23(10-18)34-16-33-22/h2-5,10-13,15H,6-9,14,16H2,1H3
• InChIKey: BNDIHPIHKXODTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2H-1,3-benzodioxol-5-ylmethyl)-4-[3-(5-methylthiophen-2-yl)-5-(1H-1,2,3,4-tetrazol-1-yl)benzoyl]piperazine
• IUPAC传统名: 1-(2H-1,3-benzodioxol-5-ylmethyl)-4-[3-(5-methylthiophen-2-yl)-5-(1,2,3,4-tetrazol-1-yl)benzoyl]piperazine
• 别名: 1-(1,3-benzodioxol-5-ylmethyl)-4-[3-(5-methyl-2-thienyl)-5-(1H-tetrazol-1-yl)benzoyl]piperazine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 2.8578513
• LogD (pH = 7.4): 3.5513258
• Log P: 3.5737228
• 摩尔折射率: 135.3767 cm^3
• 极化性: 51.916607 Å^3
• 极化表面积: 85.61 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 4.03
• LOG S: -4.01
• 极化表面积: 85.61 Å^2
• 可自由旋转的化学键: 5