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

• ChemBase编号: 839292
• 分子式: C22H33N7O
• 平均质量: 411.54372
• 单一同位素质量: 411.27465871
• SMILES: c1(n(nnn1)CCCC(=O)N1C(c2ncccc2)CCCC1)CN1CCC(CC1)C
• Canonical SMILES: CC1CCN(CC1)Cc1nnnn1CCCC(=O)N1CCCCC1c1ccccn1
• InChI: InChI=1S/C22H33N7O/c1-18-10-15-27(16-11-18)17-21-24-25-26-29(21)14-6-9-22(30)28-13-5-3-8-20(28)19-7-2-4-12-23-19/h2,4,7,12,18,20H,3,5-6,8-11,13-17H2,1H3
• InChIKey: LVGXJLOYVMPZPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{5-[(4-methylpiperidin-1-yl)methyl]-1H-1,2,3,4-tetrazol-1-yl}-1-[2-(pyridin-2-yl)piperidin-1-yl]butan-1-one
• IUPAC传统名: 4-{5-[(4-methylpiperidin-1-yl)methyl]-1,2,3,4-tetrazol-1-yl}-1-[2-(pyridin-2-yl)piperidin-1-yl]butan-1-one
• 别名: 2-[1-(4-{5-[(4-methyl-1-piperidinyl)methyl]-1H-tetrazol-1-yl}butanoyl)-2-piperidinyl]pyridine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.34914804
• LogD (pH = 7.4): 1.6741071
• Log P: 1.7993219
• 摩尔折射率: 129.0703 cm^3
• 极化性: 44.83143 Å^3
• 极化表面积: 80.04 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.67
• LOG S: -3.56
• 极化表面积: 80.04 Å^2
• 可自由旋转的化学键: 7