5-{4-[2-(4-chloro-2-methylphenoxy)ethyl]piperazine-1-carbonyl}-4-methylpyrimidine

• ChemBase编号: 827284
• 分子式: C19H23ClN4O2
• 平均质量: 374.86452
• 单一同位素质量: 374.15095368
• SMILES: C(=O)(c1c(ncnc1)C)N1CCN(CC1)CCOc1c(cc(cc1)Cl)C
• Canonical SMILES: Clc1ccc(c(c1)C)OCCN1CCN(CC1)C(=O)c1cncnc1C
• InChI: InChI=1S/C19H23ClN4O2/c1-14-11-16(20)3-4-18(14)26-10-9-23-5-7-24(8-6-23)19(25)17-12-21-13-22-15(17)2/h3-4,11-13H,5-10H2,1-2H3
• InChIKey: RRSFCZLUDHDOKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{4-[2-(4-chloro-2-methylphenoxy)ethyl]piperazine-1-carbonyl}-4-methylpyrimidine
• IUPAC传统名: 5-{4-[2-(4-chloro-2-methylphenoxy)ethyl]piperazine-1-carbonyl}-4-methylpyrimidine
• 别名: 5-({4-[2-(4-chloro-2-methylphenoxy)ethyl]piperazin-1-yl}carbonyl)-4-methylpyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.2217759
• LogD (pH = 7.4): 2.0542986
• Log P: 2.0877333
• 摩尔折射率: 102.6339 cm^3
• 极化性: 38.903492 Å^3
• 极化表面积: 58.56 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: 5
• 质子供体: 0
• Log P: 1.76
• LOG S: -3.44
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 5