4-(3-methylpiperidin-1-yl)-3-[3-(1H-1,2,3,4-tetrazol-1-yl)propanamido]benzamide

• ChemBase编号: 610890
• 分子式: C17H23N7O2
• 平均质量: 357.41022
• 单一同位素质量: 357.19132301
• SMILES: n1nn(cn1)CCC(=O)Nc1c(N2CC(CCC2)C)ccc(C(=O)N)c1
• Canonical SMILES: CC1CCCN(C1)c1ccc(cc1NC(=O)CCn1cnnn1)C(=O)N
• InChI: InChI=1S/C17H23N7O2/c1-12-3-2-7-23(10-12)15-5-4-13(17(18)26)9-14(15)20-16(25)6-8-24-11-19-21-22-24/h4-5,9,11-12H,2-3,6-8,10H2,1H3,(H2,18,26)(H,20,25)
• InChIKey: ALUVMDOCURAXIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-methylpiperidin-1-yl)-3-[3-(1H-1,2,3,4-tetrazol-1-yl)propanamido]benzamide
• IUPAC传统名: 4-(3-methylpiperidin-1-yl)-3-[3-(1,2,3,4-tetrazol-1-yl)propanamido]benzamide
• 别名: 4-(3-methylpiperidin-1-yl)-3-{[3-(1H-tetrazol-1-yl)propanoyl]amino}benzamide

理论计算性质

JChem

• Acid pKa: 13.392561
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.67441857
• LogD (pH = 7.4): 0.676012
• Log P: 0.6760328
• 摩尔折射率: 112.7165 cm^3
• 极化性: 36.06527 Å^3
• 极化表面积: 119.03 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.68
• LOG S: -3.24
• 极化表面积: 119.03 Å^2
• 可自由旋转的化学键: 6