4-[5-methoxy-2-(pyrrolidine-1-carbonyl)phenoxy]-1-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]piperidine

• ChemBase编号: 739722
• 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(Cc2n(cnn2)C)CC1
• Canonical SMILES: COc1ccc(c(c1)OC1CCN(CC1)Cc1nncn1C)C(=O)N1CCCC1
• InChI: InChI=1S/C21H29N5O3/c1-24-15-22-23-20(24)14-25-11-7-16(8-12-25)29-19-13-17(28-2)5-6-18(19)21(27)26-9-3-4-10-26/h5-6,13,15-16H,3-4,7-12,14H2,1-2H3
• InChIKey: DFLZQMDQYHJTLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-methoxy-2-(pyrrolidine-1-carbonyl)phenoxy]-1-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]piperidine
• IUPAC传统名: 4-[5-methoxy-2-(pyrrolidine-1-carbonyl)phenoxy]-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidine
• 别名: 4-[5-methoxy-2-(pyrrolidin-1-ylcarbonyl)phenoxy]-1-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]piperidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.55319095
• LogD (pH = 7.4): 0.2958713
• Log P: 0.33089325
• 摩尔折射率: 112.8556 cm^3
• 极化性: 42.152195 Å^3
• 极化表面积: 72.72 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.25
• LOG S: -3.18
• 极化表面积: 72.72 Å^2
• 可自由旋转的化学键: 6