1-[4-(2,6-dimethylpyridin-4-yl)piperazin-1-yl]-2-[5-(pyrrolidin-1-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]ethan-1-one

• ChemBase编号: 447249
• 分子式: C19H28N8O
• 平均质量: 384.47862
• 单一同位素质量: 384.23860756
• SMILES: n1(c(nnn1)CN1CCCC1)CC(=O)N1CCN(c2cc(nc(c2)C)C)CC1
• Canonical SMILES: O=C(N1CCN(CC1)c1cc(C)nc(c1)C)Cn1nnnc1CN1CCCC1
• InChI: InChI=1S/C19H28N8O/c1-15-11-17(12-16(2)20-15)25-7-9-26(10-8-25)19(28)14-27-18(21-22-23-27)13-24-5-3-4-6-24/h11-12H,3-10,13-14H2,1-2H3
• InChIKey: XXLXJGLFEFABIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(2,6-dimethylpyridin-4-yl)piperazin-1-yl]-2-[5-(pyrrolidin-1-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]ethan-1-one
• IUPAC传统名: 1-[4-(2,6-dimethylpyridin-4-yl)piperazin-1-yl]-2-[5-(pyrrolidin-1-ylmethyl)-1,2,3,4-tetrazol-1-yl]ethanone
• 别名: 1-(2,6-dimethyl-4-pyridinyl)-4-{[5-(1-pyrrolidinylmethyl)-1H-tetrazol-1-yl]acetyl}piperazine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -3.1327055
• LogD (pH = 7.4): -1.973409
• Log P: -0.32522708
• 摩尔折射率: 120.2202 cm^3
• 极化性: 40.316486 Å^3
• 极化表面积: 83.28 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: 7
• 质子供体: 0
• Log P: 0.53
• LOG S: -1.79
• 极化表面积: 83.28 Å^2
• 可自由旋转的化学键: 5