5-[3-(3-methoxypropyl)piperidine-1-carbonyl]-4-methyl-2-phenylpyrimidine

• ChemBase编号: 710470
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: C(=O)(c1c(nc(nc1)c1ccccc1)C)N1CC(CCC1)CCCOC
• Canonical SMILES: COCCCC1CCCN(C1)C(=O)c1cnc(nc1C)c1ccccc1
• InChI: InChI=1S/C21H27N3O2/c1-16-19(14-22-20(23-16)18-10-4-3-5-11-18)21(25)24-12-6-8-17(15-24)9-7-13-26-2/h3-5,10-11,14,17H,6-9,12-13,15H2,1-2H3
• InChIKey: WYBJKJCKEYJHCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(3-methoxypropyl)piperidine-1-carbonyl]-4-methyl-2-phenylpyrimidine
• IUPAC传统名: 5-[3-(3-methoxypropyl)piperidine-1-carbonyl]-4-methyl-2-phenylpyrimidine
• 别名: 5-{[3-(3-methoxypropyl)-1-piperidinyl]carbonyl}-4-methyl-2-phenylpyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.03059
• LogD (pH = 7.4): 3.0306287
• Log P: 3.0306292
• 摩尔折射率: 114.0922 cm^3
• 极化性: 39.953495 Å^3
• 极化表面积: 55.32 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: 4
• 质子供体: 0
• Log P: 2.18
• LOG S: -3.64
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 6