1-(2-{[4-(1H-1,2,3,4-tetrazol-1-ylmethyl)phenyl]formamido}ethyl)piperidine-3-carboxamide

• ChemBase编号: 734677
• 分子式: C17H23N7O2
• 平均质量: 357.41022
• 单一同位素质量: 357.19132301
• SMILES: n1nn(cn1)Cc1ccc(C(=O)NCCN2CC(C(=O)N)CCC2)cc1
• Canonical SMILES: NC(=O)C1CCCN(C1)CCNC(=O)c1ccc(cc1)Cn1cnnn1
• InChI: InChI=1S/C17H23N7O2/c18-16(25)15-2-1-8-23(11-15)9-7-19-17(26)14-5-3-13(4-6-14)10-24-12-20-21-22-24/h3-6,12,15H,1-2,7-11H2,(H2,18,25)(H,19,26)
• InChIKey: CHSVKZSWSBCWGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{[4-(1H-1,2,3,4-tetrazol-1-ylmethyl)phenyl]formamido}ethyl)piperidine-3-carboxamide
• IUPAC传统名: 1-(2-{[4-(1,2,3,4-tetrazol-1-ylmethyl)phenyl]formamido}ethyl)piperidine-3-carboxamide
• 别名: 1-(2-{[4-(1H-tetrazol-1-ylmethyl)benzoyl]amino}ethyl)piperidine-3-carboxamide

理论计算性质

Provided by Chembridge

• 极化表面积: 119.03 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 6
• 质子供体: 2
• Log P: -1.04
• LOG S: -2.23

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 14.973129
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.086876
• LogD (pH = 7.4): -1.3133652
• Log P: -0.4077788
• 摩尔折射率: 110.1915 cm^3
• 极化性: 36.369762 Å^3
• 极化表面积: 119.03 Å^2