2-cyclopropyl-4-methyl-5-[2-(2-phenylethyl)piperidine-1-carbonyl]pyrimidine

• ChemBase编号: 705918
• 分子式: C22H27N3O
• 平均质量: 349.46928
• 单一同位素质量: 349.2154125
• SMILES: C(=O)(c1c(nc(nc1)C1CC1)C)N1C(CCc2ccccc2)CCCC1
• Canonical SMILES: O=C(c1cnc(nc1C)C1CC1)N1CCCCC1CCc1ccccc1
• InChI: InChI=1S/C22H27N3O/c1-16-20(15-23-21(24-16)18-11-12-18)22(26)25-14-6-5-9-19(25)13-10-17-7-3-2-4-8-17/h2-4,7-8,15,18-19H,5-6,9-14H2,1H3
• InChIKey: AOBFWQGGAPJQRB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-4-methyl-5-[2-(2-phenylethyl)piperidine-1-carbonyl]pyrimidine
• IUPAC传统名: 2-cyclopropyl-4-methyl-5-[2-(2-phenylethyl)piperidine-1-carbonyl]pyrimidine
• 别名: 2-cyclopropyl-4-methyl-5-{[2-(2-phenylethyl)-1-piperidinyl]carbonyl}pyrimidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.9958026
• LogD (pH = 7.4): 3.9958956
• Log P: 3.9958968
• 摩尔折射率: 103.99 cm^3
• 极化性: 39.616035 Å^3
• 极化表面积: 46.09 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: 3
• 质子供体: 0
• Log P: 3.05
• LOG S: -4.35
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 5