5-[3-(4-methylphenoxymethyl)piperidine-1-carbonyl]-2-(propan-2-yl)pyrimidine

• ChemBase编号: 689021
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: N1(C(=O)c2cnc(nc2)C(C)C)CC(COc2ccc(cc2)C)CCC1
• Canonical SMILES: Cc1ccc(cc1)OCC1CCCN(C1)C(=O)c1cnc(nc1)C(C)C
• InChI: InChI=1S/C21H27N3O2/c1-15(2)20-22-11-18(12-23-20)21(25)24-10-4-5-17(13-24)14-26-19-8-6-16(3)7-9-19/h6-9,11-12,15,17H,4-5,10,13-14H2,1-3H3
• InChIKey: RFJVAQSDSHCGNZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(4-methylphenoxymethyl)piperidine-1-carbonyl]-2-(propan-2-yl)pyrimidine
• IUPAC传统名: 2-isopropyl-5-[3-(4-methylphenoxymethyl)piperidine-1-carbonyl]pyrimidine
• 别名: 2-isopropyl-5-({3-[(4-methylphenoxy)methyl]piperidin-1-yl}carbonyl)pyrimidine

理论计算性质

Provided by Chembridge

• Log P: 3.03
• LOG S: -4.36
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 0

JChem

• 摩尔折射率: 103.1645 cm^3
• 极化性: 39.177307 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
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.5945404
• LogD (pH = 7.4): 3.5945485
• Log P: 3.5945487