1-[1-(4-methoxyphenyl)cyclopentanecarbonyl]-4-(4H-1,2,4-triazol-3-ylmethyl)piperazine

• ChemBase编号: 549609
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: C(=O)(C1(c2ccc(cc2)OC)CCCC1)N1CCN(Cc2nnc[nH]2)CC1
• Canonical SMILES: COc1ccc(cc1)C1(CCCC1)C(=O)N1CCN(CC1)Cc1nnc[nH]1
• InChI: InChI=1S/C20H27N5O2/c1-27-17-6-4-16(5-7-17)20(8-2-3-9-20)19(26)25-12-10-24(11-13-25)14-18-21-15-22-23-18/h4-7,15H,2-3,8-14H2,1H3,(H,21,22,23)
• InChIKey: HXWKQDREFIARKG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.612849
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1293818
• LogD (pH = 7.4): 1.1804347
• Log P: 1.1839818
• 摩尔折射率: 105.0804 cm^3
• 极化性: 39.910713 Å^3
• 极化表面积: 74.35 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: 5
• 质子供体: 1
• Log P: 2.18
• LOG S: -3.75
• 极化表面积: 74.35 Å^2
• 可自由旋转的化学键: 5