1-{[5-(methoxymethyl)furan-2-yl]methyl}-N-[4-(1H-1,2,3,4-tetrazol-1-yl)phenyl]piperidine-2-carboxamide

• ChemBase编号: 766608
• 分子式: C20H24N6O3
• 平均质量: 396.44296
• 单一同位素质量: 396.19098866
• SMILES: n1(nnnc1)c1ccc(NC(=O)C2N(Cc3oc(cc3)COC)CCCC2)cc1
• Canonical SMILES: COCc1ccc(o1)CN1CCCCC1C(=O)Nc1ccc(cc1)n1cnnn1
• InChI: InChI=1S/C20H24N6O3/c1-28-13-18-10-9-17(29-18)12-25-11-3-2-4-19(25)20(27)22-15-5-7-16(8-6-15)26-14-21-23-24-26/h5-10,14,19H,2-4,11-13H2,1H3,(H,22,27)
• InChIKey: OMJMHDDJRHGENN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[5-(methoxymethyl)furan-2-yl]methyl}-N-[4-(1H-1,2,3,4-tetrazol-1-yl)phenyl]piperidine-2-carboxamide
• IUPAC传统名: 1-{[5-(methoxymethyl)furan-2-yl]methyl}-N-[4-(1,2,3,4-tetrazol-1-yl)phenyl]piperidine-2-carboxamide
• 别名: 1-{[5-(methoxymethyl)-2-furyl]methyl}-N-[4-(1H-tetrazol-1-yl)phenyl]-2-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.15428
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.45580634
• LogD (pH = 7.4): 1.6836189
• Log P: 1.7826991
• 摩尔折射率: 111.6203 cm^3
• 极化性: 41.390854 Å^3
• 极化表面积: 98.31 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 2.77
• LOG S: -3.27
• 极化表面积: 98.31 Å^2
• 可自由旋转的化学键: 6