2-{4-[5-methoxy-2-(pyrrolidine-1-carbonyl)phenoxy]piperidin-1-yl}pyrimidine

• ChemBase编号: 662240
• 分子式: C21H26N4O3
• 平均质量: 382.45614
• 单一同位素质量: 382.20049071
• SMILES: c1(C(=O)N2CCCC2)c(cc(cc1)OC)OC1CCN(c2ncccn2)CC1
• Canonical SMILES: COc1ccc(c(c1)OC1CCN(CC1)c1ncccn1)C(=O)N1CCCC1
• InChI: InChI=1S/C21H26N4O3/c1-27-17-5-6-18(20(26)24-11-2-3-12-24)19(15-17)28-16-7-13-25(14-8-16)21-22-9-4-10-23-21/h4-6,9-10,15-16H,2-3,7-8,11-14H2,1H3
• InChIKey: KYIQKEFGWGXMBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[5-methoxy-2-(pyrrolidine-1-carbonyl)phenoxy]piperidin-1-yl}pyrimidine
• IUPAC传统名: 2-{4-[5-methoxy-2-(pyrrolidine-1-carbonyl)phenoxy]piperidin-1-yl}pyrimidine
• 别名: 2-{4-[5-methoxy-2-(pyrrolidin-1-ylcarbonyl)phenoxy]piperidin-1-yl}pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.032652
• LogD (pH = 7.4): 2.0348668
• Log P: 2.0348952
• 摩尔折射率: 107.9571 cm^3
• 极化性: 40.432957 Å^3
• 极化表面积: 67.79 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: 0
• Log P: 2.68
• LOG S: -4.28
• 极化表面积: 67.79 Å^2
• 可自由旋转的化学键: 5