4-{5-[(4-methylpiperidin-1-yl)methyl]-1H-1,2,3,4-tetrazol-1-yl}-N-[3-(pyridin-3-yl)propyl]butanamide

• ChemBase编号: 759646
• 分子式: C20H31N7O
• 平均质量: 385.50644
• 单一同位素质量: 385.25900865
• SMILES: c1(n(nnn1)CCCC(=O)NCCCc1cnccc1)CN1CCC(CC1)C
• Canonical SMILES: CC1CCN(CC1)Cc1nnnn1CCCC(=O)NCCCc1cccnc1
• InChI: InChI=1S/C20H31N7O/c1-17-8-13-26(14-9-17)16-19-23-24-25-27(19)12-4-7-20(28)22-11-3-6-18-5-2-10-21-15-18/h2,5,10,15,17H,3-4,6-9,11-14,16H2,1H3,(H,22,28)
• InChIKey: QZGMYYFLSKWNSF-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}-N-[3-(pyridin-3-yl)propyl]butanamide
• IUPAC传统名: 4-{5-[(4-methylpiperidin-1-yl)methyl]-1,2,3,4-tetrazol-1-yl}-N-[3-(pyridin-3-yl)propyl]butanamide
• 别名: 4-{5-[(4-methyl-1-piperidinyl)methyl]-1H-tetrazol-1-yl}-N-[3-(3-pyridinyl)propyl]butanamide

理论计算性质

JChem

• Acid pKa: 15.258013
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.36327446
• LogD (pH = 7.4): 1.0387182
• Log P: 1.1650814
• 摩尔折射率: 122.1645 cm^3
• 极化性: 41.87948 Å^3
• 极化表面积: 88.83 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.4
• LOG S: -3.16
• 极化表面积: 88.83 Å^2
• 可自由旋转的化学键: 10