1-(3-chlorophenyl)-4-(2-ethylpyrimidine-5-carbonyl)-5-methylpiperazin-2-one

• ChemBase编号: 608327
• 分子式: C18H19ClN4O2
• 平均质量: 358.82206
• 单一同位素质量: 358.11965355
• SMILES: N1(C(=O)c2cnc(nc2)CC)CC(=O)N(CC1C)c1cc(Cl)ccc1
• Canonical SMILES: CCc1ncc(cn1)C(=O)N1CC(=O)N(CC1C)c1cccc(c1)Cl
• InChI: InChI=1S/C18H19ClN4O2/c1-3-16-20-8-13(9-21-16)18(25)22-11-17(24)23(10-12(22)2)15-6-4-5-14(19)7-15/h4-9,12H,3,10-11H2,1-2H3
• InChIKey: SPJGPVMHJAEVSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-chlorophenyl)-4-(2-ethylpyrimidine-5-carbonyl)-5-methylpiperazin-2-one
• IUPAC传统名: 1-(3-chlorophenyl)-4-(2-ethylpyrimidine-5-carbonyl)-5-methylpiperazin-2-one
• 别名: 1-(3-chlorophenyl)-4-[(2-ethyl-5-pyrimidinyl)carbonyl]-5-methyl-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.276908
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1087003
• LogD (pH = 7.4): 2.1087122
• Log P: 2.1087124
• 摩尔折射率: 95.5778 cm^3
• 极化性: 36.16098 Å^3
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.18
• LOG S: -2.82
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 3