1-(cyclohex-3-en-1-ylmethyl)-N-[4-(1H-1,2,3,4-tetrazol-1-yl)phenyl]piperidine-4-carboxamide

• ChemBase编号: 671450
• 分子式: C20H26N6O
• 平均质量: 366.46004
• 单一同位素质量: 366.21680948
• SMILES: n1(nnnc1)c1ccc(NC(=O)C2CCN(CC3CC=CCC3)CC2)cc1
• Canonical SMILES: O=C(C1CCN(CC1)CC1CCC=CC1)Nc1ccc(cc1)n1cnnn1
• InChI: InChI=1S/C20H26N6O/c27-20(22-18-6-8-19(9-7-18)26-15-21-23-24-26)17-10-12-25(13-11-17)14-16-4-2-1-3-5-16/h1-2,6-9,15-17H,3-5,10-14H2,(H,22,27)
• InChIKey: JBDRHCRGXHGCRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclohex-3-en-1-ylmethyl)-N-[4-(1H-1,2,3,4-tetrazol-1-yl)phenyl]piperidine-4-carboxamide
• IUPAC传统名: 1-(cyclohex-3-en-1-ylmethyl)-N-[4-(1,2,3,4-tetrazol-1-yl)phenyl]piperidine-4-carboxamide
• 别名: 1-(3-cyclohexen-1-ylmethyl)-N-[4-(1H-tetrazol-1-yl)phenyl]-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.945754
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.98238796
• LogD (pH = 7.4): -0.16946672
• Log P: 2.4873679
• 摩尔折射率: 110.4438 cm^3
• 极化性: 40.62046 Å^3
• 极化表面积: 75.94 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: 6
• 质子供体: 1
• Log P: 2.91
• LOG S: -4.17
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 5