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

• ChemBase编号: 492159
• 分子式: C19H28N8O
• 平均质量: 384.47862
• 单一同位素质量: 384.23860756
• SMILES: n1(c(nnn1)CN1CCC(CC1)C)CC(=O)N1CCN(c2ncccc2)CC1
• Canonical SMILES: CC1CCN(CC1)Cc1nnnn1CC(=O)N1CCN(CC1)c1ccccn1
• InChI: InChI=1S/C19H28N8O/c1-16-5-8-24(9-6-16)14-18-21-22-23-27(18)15-19(28)26-12-10-25(11-13-26)17-4-2-3-7-20-17/h2-4,7,16H,5-6,8-15H2,1H3
• InChIKey: QKRMHYQVSMKGIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-[(4-methylpiperidin-1-yl)methyl]-1H-1,2,3,4-tetrazol-1-yl}-1-[4-(pyridin-2-yl)piperazin-1-yl]ethan-1-one
• IUPAC传统名: 2-{5-[(4-methylpiperidin-1-yl)methyl]-1,2,3,4-tetrazol-1-yl}-1-[4-(pyridin-2-yl)piperazin-1-yl]ethanone
• 别名: 1-({5-[(4-methyl-1-piperidinyl)methyl]-1H-tetrazol-1-yl}acetyl)-4-(2-pyridinyl)piperazine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -1.0783808
• LogD (pH = 7.4): 0.6548642
• Log P: 0.7380779
• 摩尔折射率: 120.5003 cm^3
• 极化性: 40.469917 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: 0.61
• LOG S: -1.81
• 极化表面积: 83.28 Å^2
• 可自由旋转的化学键: 5