2-ethyl-5-{2-[2-(thiophen-2-yl)ethyl]piperidine-1-carbonyl}pyrimidine

• ChemBase编号: 788053
• 分子式: C18H23N3OS
• 平均质量: 329.45972
• 单一同位素质量: 329.15618337
• SMILES: C(=O)(N1C(CCc2sccc2)CCCC1)c1cnc(nc1)CC
• Canonical SMILES: CCc1ncc(cn1)C(=O)N1CCCCC1CCc1cccs1
• InChI: InChI=1S/C18H23N3OS/c1-2-17-19-12-14(13-20-17)18(22)21-10-4-3-6-15(21)8-9-16-7-5-11-23-16/h5,7,11-13,15H,2-4,6,8-10H2,1H3
• InChIKey: SHVKLNVRTCWWJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-5-{2-[2-(thiophen-2-yl)ethyl]piperidine-1-carbonyl}pyrimidine
• IUPAC传统名: 2-ethyl-5-{2-[2-(thiophen-2-yl)ethyl]piperidine-1-carbonyl}pyrimidine
• 别名: 2-ethyl-5-({2-[2-(2-thienyl)ethyl]-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): 3.640027
• LogD (pH = 7.4): 3.6400392
• Log P: 3.6400392
• 摩尔折射率: 93.6701 cm^3
• 极化性: 35.391888 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: 2.43
• LOG S: -3.68
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 5