1-[1-(4-methoxyphenyl)cyclopentanecarbonyl]-3-(3-methyl-1H-1,2,4-triazol-5-yl)piperidine

• ChemBase编号: 861341
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: n1c([nH]nc1C)C1CN(C(=O)C2(c3ccc(cc3)OC)CCCC2)CCC1
• Canonical SMILES: COc1ccc(cc1)C1(CCCC1)C(=O)N1CCCC(C1)c1[nH]nc(n1)C
• InChI: InChI=1S/C21H28N4O2/c1-15-22-19(24-23-15)16-6-5-13-25(14-16)20(26)21(11-3-4-12-21)17-7-9-18(27-2)10-8-17/h7-10,16H,3-6,11-14H2,1-2H3,(H,22,23,24)
• InChIKey: CNOQVDBAQVGKBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(4-methoxyphenyl)cyclopentanecarbonyl]-3-(3-methyl-1H-1,2,4-triazol-5-yl)piperidine
• IUPAC传统名: 1-[1-(4-methoxyphenyl)cyclopentanecarbonyl]-3-(5-methyl-2H-1,2,4-triazol-3-yl)piperidine
• 别名: 1-{[1-(4-methoxyphenyl)cyclopentyl]carbonyl}-3-(3-methyl-1H-1,2,4-triazol-5-yl)piperidine

理论计算性质

JChem

• Acid pKa: 9.075905
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3472114
• LogD (pH = 7.4): 3.3386192
• Log P: 3.3474274
• 摩尔折射率: 105.4885 cm^3
• 极化性: 40.134716 Å^3
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.6
• LOG S: -4.11
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 4