4-[5-methoxy-2-(pyrrolidine-1-carbonyl)phenoxy]-1-[2-(4H-1,2,4-triazol-4-yl)ethyl]piperidine

• ChemBase编号: 644629
• 分子式: C21H29N5O3
• 平均质量: 399.48666
• 单一同位素质量: 399.22703981
• SMILES: c1(C(=O)N2CCCC2)c(cc(cc1)OC)OC1CCN(CC1)CCn1cnnc1
• Canonical SMILES: COc1ccc(c(c1)OC1CCN(CC1)CCn1cnnc1)C(=O)N1CCCC1
• InChI: InChI=1S/C21H29N5O3/c1-28-18-4-5-19(21(27)26-8-2-3-9-26)20(14-18)29-17-6-10-24(11-7-17)12-13-25-15-22-23-16-25/h4-5,14-17H,2-3,6-13H2,1H3
• InChIKey: ZGRWIYUHMBFJRS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-methoxy-2-(pyrrolidine-1-carbonyl)phenoxy]-1-[2-(4H-1,2,4-triazol-4-yl)ethyl]piperidine
• IUPAC传统名: 4-[5-methoxy-2-(pyrrolidine-1-carbonyl)phenoxy]-1-[2-(1,2,4-triazol-4-yl)ethyl]piperidine
• 别名: 4-[5-methoxy-2-(pyrrolidin-1-ylcarbonyl)phenoxy]-1-[2-(4H-1,2,4-triazol-4-yl)ethyl]piperidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.2245347
• LogD (pH = 7.4): -0.45244327
• Log P: 0.33497456
• 摩尔折射率: 113.005 cm^3
• 极化性: 42.15405 Å^3
• 极化表面积: 72.72 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: 6
• 质子供体: 0
• Log P: 1.16
• LOG S: -3.1
• 极化表面积: 72.72 Å^2
• 可自由旋转的化学键: 7