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

• ChemBase编号: 692418
• 分子式: C20H29N7O
• 平均质量: 383.49056
• 单一同位素质量: 383.24335858
• SMILES: n1(c(nnn1)CN1CCC(CC1)C)CC(=O)N1C(c2ncccc2)CCCC1
• Canonical SMILES: CC1CCN(CC1)Cc1nnnn1CC(=O)N1CCCCC1c1ccccn1
• InChI: InChI=1S/C20H29N7O/c1-16-8-12-25(13-9-16)14-19-22-23-24-27(19)15-20(28)26-11-5-3-7-18(26)17-6-2-4-10-21-17/h2,4,6,10,16,18H,3,5,7-9,11-15H2,1H3
• InChIKey: OCSIDZYPKPTSIH-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-[2-(pyridin-2-yl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-{5-[(4-methylpiperidin-1-yl)methyl]-1,2,3,4-tetrazol-1-yl}-1-[2-(pyridin-2-yl)piperidin-1-yl]ethanone
• 别名: 2-[1-({5-[(4-methyl-1-piperidinyl)methyl]-1H-tetrazol-1-yl}acetyl)-2-piperidinyl]pyridine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.3099549
• LogD (pH = 7.4): 1.2321876
• Log P: 1.273648
• 摩尔折射率: 119.6159 cm^3
• 极化性: 41.153736 Å^3
• 极化表面积: 80.04 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: 1.47
• LOG S: -2.7
• 极化表面积: 80.04 Å^2
• 可自由旋转的化学键: 5