1-{4-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]piperidin-1-yl}-3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)propan-1-one

• ChemBase编号: 817818
• 分子式: C19H33N7O2
• 平均质量: 391.51102
• 单一同位素质量: 391.26957333
• SMILES: n1nn(c(n1)C)CCC(=O)N1CCC(CCC(=O)N2CCN(CC2)CC)CC1
• Canonical SMILES: CCN1CCN(CC1)C(=O)CCC1CCN(CC1)C(=O)CCn1nnnc1C
• InChI: InChI=1S/C19H33N7O2/c1-3-23-12-14-25(15-13-23)18(27)5-4-17-6-9-24(10-7-17)19(28)8-11-26-16(2)20-21-22-26/h17H,3-15H2,1-2H3
• InChIKey: SANMNIISCIZFJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]piperidin-1-yl}-3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)propan-1-one
• IUPAC传统名: 1-{4-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]piperidin-1-yl}-3-(5-methyl-1,2,3,4-tetrazol-1-yl)propan-1-one
• 别名: 1-ethyl-4-(3-{1-[3-(5-methyl-1H-tetrazol-1-yl)propanoyl]piperidin-4-yl}propanoyl)piperazine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.445698
• LogD (pH = 7.4): -0.8856552
• Log P: -0.6182002
• 摩尔折射率: 120.3472 cm^3
• 极化性: 40.993023 Å^3
• 极化表面积: 87.46 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -0.16
• LOG S: -3.23
• 极化表面积: 87.46 Å^2
• 可自由旋转的化学键: 7