1-{3-[4-(2H-1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl}-2-(1H-1,2,3,4-tetrazol-1-yl)ethan-1-one

• ChemBase编号: 682352
• 分子式: C20H27N7O3
• 平均质量: 413.47348
• 单一同位素质量: 413.21753776
• SMILES: n1(nnnc1)CC(=O)N1CC(N2CCN(Cc3cc4c(OCO4)cc3)CC2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)N1CCN(CC1)Cc1ccc2c(c1)OCO2)Cn1cnnn1
• InChI: InChI=1S/C20H27N7O3/c28-20(13-27-14-21-22-23-27)26-5-1-2-17(12-26)25-8-6-24(7-9-25)11-16-3-4-18-19(10-16)30-15-29-18/h3-4,10,14,17H,1-2,5-9,11-13,15H2
• InChIKey: RUPRATBSYCRFBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[4-(2H-1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl}-2-(1H-1,2,3,4-tetrazol-1-yl)ethan-1-one
• IUPAC传统名: 1-{3-[4-(2H-1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl}-2-(1,2,3,4-tetrazol-1-yl)ethanone
• 别名: 1-(1,3-benzodioxol-5-ylmethyl)-4-[1-(1H-tetrazol-1-ylacetyl)-3-piperidinyl]piperazine

理论计算性质

JChem

• 质子受体: 8
• 质子供体: 0
• LogD (pH = 5.5): -2.226044
• LogD (pH = 7.4): -0.4748029
• Log P: 0.15013975
• 摩尔折射率: 122.8947 cm^3
• 极化性: 42.402405 Å^3
• 极化表面积: 88.85 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: 9
• 质子供体: 0
• Log P: 1.64
• LOG S: 1.17
• 极化表面积: 88.85 Å^2
• 可自由旋转的化学键: 5