2-ethyl-5-{[4-(2-phenylethyl)piperidin-1-yl]methyl}pyrimidine

• ChemBase编号: 388164
• 分子式: C20H27N3
• 平均质量: 309.44848
• 单一同位素质量: 309.22049788
• SMILES: N1(Cc2cnc(nc2)CC)CCC(CCc2ccccc2)CC1
• Canonical SMILES: CCc1ncc(cn1)CN1CCC(CC1)CCc1ccccc1
• InChI: InChI=1S/C20H27N3/c1-2-20-21-14-19(15-22-20)16-23-12-10-18(11-13-23)9-8-17-6-4-3-5-7-17/h3-7,14-15,18H,2,8-13,16H2,1H3
• InChIKey: JOCYXHSUAHYBNL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-5-{[4-(2-phenylethyl)piperidin-1-yl]methyl}pyrimidine
• IUPAC传统名: 2-ethyl-5-{[4-(2-phenylethyl)piperidin-1-yl]methyl}pyrimidine
• 别名: 2-ethyl-5-{[4-(2-phenylethyl)-1-piperidinyl]methyl}pyrimidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6101052
• LogD (pH = 7.4): 3.3994098
• Log P: 4.2365427
• 摩尔折射率: 96.5039 cm^3
• 极化性: 37.232475 Å^3
• 极化表面积: 29.02 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: 3
• 质子供体: 0
• Log P: 3.43
• LOG S: -3.38
• 极化表面积: 29.02 Å^2
• 可自由旋转的化学键: 6