1-[4-(2,6-dimethylpyridin-4-yl)piperazin-1-yl]-2-{5-[(4-methylpiperidin-1-yl)methyl]-1H-1,2,3,4-tetrazol-1-yl}ethan-1-one

• ChemBase编号: 482811
• 分子式: C21H32N8O
• 平均质量: 412.53178
• 单一同位素质量: 412.26990768
• SMILES: n1(c(nnn1)CN1CCC(CC1)C)CC(=O)N1CCN(c2cc(nc(c2)C)C)CC1
• Canonical SMILES: CC1CCN(CC1)Cc1nnnn1CC(=O)N1CCN(CC1)c1cc(C)nc(c1)C
• InChI: InChI=1S/C21H32N8O/c1-16-4-6-26(7-5-16)14-20-23-24-25-29(20)15-21(30)28-10-8-27(9-11-28)19-12-17(2)22-18(3)13-19/h12-13,16H,4-11,14-15H2,1-3H3
• InChIKey: COUKKSTWVPVENU-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-[(4-methylpiperidin-1-yl)methyl]-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-[(4-methylpiperidin-1-yl)methyl]-1,2,3,4-tetrazol-1-yl}ethanone
• 别名: 1-(2,6-dimethyl-4-pyridinyl)-4-({5-[(4-methyl-1-piperidinyl)methyl]-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): -2.4544635
• LogD (pH = 7.4): -1.2469906
• Log P: 0.4063607
• 摩尔折射率: 129.3698 cm^3
• 极化性: 43.98901 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: 1.61
• LOG S: -2.64
• 极化表面积: 83.28 Å^2
• 可自由旋转的化学键: 5