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

• ChemBase编号: 337444
• 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)N1CCC(CC1)c1ccncc1)CN1CCC(CC1)C
• Canonical SMILES: CC1CCN(CC1)Cc1nnnn1CCCC(=O)N1CCC(CC1)c1ccncc1
• InChI: InChI=1S/C22H33N7O/c1-18-6-13-27(14-7-18)17-21-24-25-26-29(21)12-2-3-22(30)28-15-8-20(9-16-28)19-4-10-23-11-5-19/h4-5,10-11,18,20H,2-3,6-9,12-17H2,1H3
• InChIKey: KWIHNQQJRSRWRB-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-[4-(pyridin-4-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-[4-(pyridin-4-yl)piperidin-1-yl]butan-1-one
• 别名: 4-[1-(4-{5-[(4-methyl-1-piperidinyl)methyl]-1H-tetrazol-1-yl}butanoyl)-4-piperidinyl]pyridine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.34879804
• LogD (pH = 7.4): 1.0754957
• Log P: 1.2022437
• 摩尔折射率: 129.8782 cm^3
• 极化性: 44.832397 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: 1.52
• LOG S: -2.61
• 极化表面积: 80.04 Å^2
• 可自由旋转的化学键: 7