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

• ChemBase编号: 751555
• 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)NC(c1ccncc1)CC)CN1CCC(CC1)C
• Canonical SMILES: CCC(c1ccncc1)NC(=O)CCCn1nnnc1CN1CCC(CC1)C
• InChI: InChI=1S/C20H31N7O/c1-3-18(17-6-10-21-11-7-17)22-20(28)5-4-12-27-19(23-24-25-27)15-26-13-8-16(2)9-14-26/h6-7,10-11,16,18H,3-5,8-9,12-15H2,1-2H3,(H,22,28)
• InChIKey: ZAESZFSSJRUDCX-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-[1-(pyridin-4-yl)propyl]butanamide
• IUPAC传统名: 4-{5-[(4-methylpiperidin-1-yl)methyl]-1,2,3,4-tetrazol-1-yl}-N-[1-(pyridin-4-yl)propyl]butanamide
• 别名: 4-{5-[(4-methyl-1-piperidinyl)methyl]-1H-tetrazol-1-yl}-N-[1-(4-pyridinyl)propyl]butanamide

理论计算性质

JChem

• Acid pKa: 14.956368
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.17315534
• LogD (pH = 7.4): 1.2443215
• Log P: 1.3709489
• 摩尔折射率: 121.7513 cm^3
• 极化性: 41.87673 Å^3
• 极化表面积: 88.83 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.72
• LOG S: -3.01
• 极化表面积: 88.83 Å^2
• 可自由旋转的化学键: 8