5-[4-(benzyloxy)piperidine-1-carbonyl]-4-methyl-2-(propan-2-yl)pyrimidine

• ChemBase编号: 849626
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: c1(C(=O)N2CCC(CC2)OCc2ccccc2)c(nc(nc1)C(C)C)C
• Canonical SMILES: O=C(c1cnc(nc1C)C(C)C)N1CCC(CC1)OCc1ccccc1
• InChI: InChI=1S/C21H27N3O2/c1-15(2)20-22-13-19(16(3)23-20)21(25)24-11-9-18(10-12-24)26-14-17-7-5-4-6-8-17/h4-8,13,15,18H,9-12,14H2,1-3H3
• InChIKey: VQIOSQGPKJCDKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-(benzyloxy)piperidine-1-carbonyl]-4-methyl-2-(propan-2-yl)pyrimidine
• IUPAC传统名: 5-[4-(benzyloxy)piperidine-1-carbonyl]-2-isopropyl-4-methylpyrimidine
• 别名: 5-{[4-(benzyloxy)-1-piperidinyl]carbonyl}-2-isopropyl-4-methylpyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.8298857
• LogD (pH = 7.4): 2.8299978
• Log P: 2.8299992
• 摩尔折射率: 103.0995 cm^3
• 极化性: 39.18802 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: 2.28
• LOG S: -3.72
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 5