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

• ChemBase编号: 543531
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: C1(C(=O)N2CCC(Cc3n(cnn3)C)CC2)(CC1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C1(CC1)C(=O)N1CCC(CC1)Cc1nncn1C
• InChI: InChI=1S/C20H26N4O2/c1-23-14-21-22-18(23)13-15-7-11-24(12-8-15)19(25)20(9-10-20)16-3-5-17(26-2)6-4-16/h3-6,14-15H,7-13H2,1-2H3
• InChIKey: XMKGPAJSWODPDN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.454188
• LogD (pH = 7.4): 1.455118
• Log P: 1.4551299
• 摩尔折射率: 101.5974 cm^3
• 极化性: 38.227222 Å^3
• 极化表面积: 60.25 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: 4
• 质子供体: 0
• Log P: 2.32
• LOG S: -3.76
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 5