1-[4-(2,6-dimethylpyridin-4-yl)piperazin-1-yl]-3-(1H-1,2,3,4-tetrazol-1-yl)propan-1-one

• ChemBase编号: 568264
• 分子式: C15H21N7O
• 平均质量: 315.37354
• 单一同位素质量: 315.18075833
• SMILES: n1nn(cn1)CCC(=O)N1CCN(c2cc(nc(c2)C)C)CC1
• Canonical SMILES: O=C(N1CCN(CC1)c1cc(C)nc(c1)C)CCn1cnnn1
• InChI: InChI=1S/C15H21N7O/c1-12-9-14(10-13(2)17-12)20-5-7-21(8-6-20)15(23)3-4-22-11-16-18-19-22/h9-11H,3-8H2,1-2H3
• InChIKey: KLHFVAJYPQTDSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(2,6-dimethylpyridin-4-yl)piperazin-1-yl]-3-(1H-1,2,3,4-tetrazol-1-yl)propan-1-one
• IUPAC传统名: 1-[4-(2,6-dimethylpyridin-4-yl)piperazin-1-yl]-3-(1,2,3,4-tetrazol-1-yl)propan-1-one
• 别名: 1-(2,6-dimethyl-4-pyridinyl)-4-[3-(1H-tetrazol-1-yl)propanoyl]piperazine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.4199786
• LogD (pH = 7.4): -2.1206489
• Log P: -0.508575
• 摩尔折射率: 99.5089 cm^3
• 极化性: 32.171303 Å^3
• 极化表面积: 80.04 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.36
• LOG S: -1.81
• 极化表面积: 80.04 Å^2
• 可自由旋转的化学键: 4