2-ethyl-5-[3-(2-methylphenoxymethyl)piperidine-1-carbonyl]pyrimidine

• ChemBase编号: 318078
• 分子式: C20H25N3O2
• 平均质量: 339.4314
• 单一同位素质量: 339.19467706
• SMILES: N1(C(=O)c2cnc(nc2)CC)CC(COc2c(C)cccc2)CCC1
• Canonical SMILES: CCc1ncc(cn1)C(=O)N1CCCC(C1)COc1ccccc1C
• InChI: InChI=1S/C20H25N3O2/c1-3-19-21-11-17(12-22-19)20(24)23-10-6-8-16(13-23)14-25-18-9-5-4-7-15(18)2/h4-5,7,9,11-12,16H,3,6,8,10,13-14H2,1-2H3
• InChIKey: ZLROKRRCQLETDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-5-[3-(2-methylphenoxymethyl)piperidine-1-carbonyl]pyrimidine
• IUPAC传统名: 2-ethyl-5-[3-(2-methylphenoxymethyl)piperidine-1-carbonyl]pyrimidine
• 别名: 2-ethyl-5-({3-[(2-methylphenoxy)methyl]piperidin-1-yl}carbonyl)pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.057875
• LogD (pH = 7.4): 3.0578868
• Log P: 3.057887
• 摩尔折射率: 98.59 cm^3
• 极化性: 37.337982 Å^3
• 极化表面积: 55.32 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: 2.63
• LOG S: -3.92
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 5