N-({1-[2-(1H-1,2,3,4-tetrazol-1-yl)acetyl]piperidin-3-yl}methyl)-2H-1,3-benzodioxole-5-carboxamide

• ChemBase编号: 829671
• 分子式: C17H20N6O4
• 平均质量: 372.3785
• 单一同位素质量: 372.15460315
• SMILES: n1(nnnc1)CC(=O)N1CC(CNC(=O)c2cc3c(OCO3)cc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)CNC(=O)c1ccc2c(c1)OCO2)Cn1cnnn1
• InChI: InChI=1S/C17H20N6O4/c24-16(9-23-10-19-20-21-23)22-5-1-2-12(8-22)7-18-17(25)13-3-4-14-15(6-13)27-11-26-14/h3-4,6,10,12H,1-2,5,7-9,11H2,(H,18,25)
• InChIKey: JVEGXRMYNHLWRO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[2-(1H-1,2,3,4-tetrazol-1-yl)acetyl]piperidin-3-yl}methyl)-2H-1,3-benzodioxole-5-carboxamide
• IUPAC传统名: N-({1-[2-(1,2,3,4-tetrazol-1-yl)acetyl]piperidin-3-yl}methyl)-2H-1,3-benzodioxole-5-carboxamide
• 别名: N-({1-[2-(1H-tetrazol-1-yl)acetyl]piperidin-3-yl}methyl)-1,3-benzodioxole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.616131
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.51930606
• LogD (pH = 7.4): -0.5193057
• Log P: -0.5193057
• 摩尔折射率: 107.217 cm^3
• 极化性: 35.64737 Å^3
• 极化表面积: 111.47 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: -0.16
• LOG S: -3.09
• 极化表面积: 111.47 Å^2
• 可自由旋转的化学键: 5