1-[1-(2-ethylpyrimidine-5-carbonyl)-4-phenylpiperidin-4-yl]ethan-1-one

• ChemBase编号: 837568
• 分子式: C20H23N3O2
• 平均质量: 337.41552
• 单一同位素质量: 337.17902699
• SMILES: C(=O)(N1CCC(CC1)(C(=O)C)c1ccccc1)c1cnc(nc1)CC
• Canonical SMILES: CCc1ncc(cn1)C(=O)N1CCC(CC1)(C(=O)C)c1ccccc1
• InChI: InChI=1S/C20H23N3O2/c1-3-18-21-13-16(14-22-18)19(25)23-11-9-20(10-12-23,15(2)24)17-7-5-4-6-8-17/h4-8,13-14H,3,9-12H2,1-2H3
• InChIKey: NEBNGUCPNQQBLW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(2-ethylpyrimidine-5-carbonyl)-4-phenylpiperidin-4-yl]ethan-1-one
• IUPAC传统名: 1-[1-(2-ethylpyrimidine-5-carbonyl)-4-phenylpiperidin-4-yl]ethanone
• 别名: 1-{1-[(2-ethyl-5-pyrimidinyl)carbonyl]-4-phenyl-4-piperidinyl}ethanone

理论计算性质

JChem

• Acid pKa: 18.935661
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.6820505
• LogD (pH = 7.4): 2.6820626
• Log P: 2.6820629
• 摩尔折射率: 97.3744 cm^3
• 极化性: 36.80778 Å^3
• 极化表面积: 63.16 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.16
• LOG S: -2.65
• 极化表面积: 63.16 Å^2
• 可自由旋转的化学键: 4