3-[3-(4-methylpiperazine-1-carbonyl)phenyl]-1-(pyridin-2-ylmethyl)urea

• ChemBase编号: 632015
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: C(=O)(N1CCN(CC1)C)c1cc(NC(=O)NCc2ncccc2)ccc1
• Canonical SMILES: CN1CCN(CC1)C(=O)c1cccc(c1)NC(=O)NCc1ccccn1
• InChI: InChI=1S/C19H23N5O2/c1-23-9-11-24(12-10-23)18(25)15-5-4-7-16(13-15)22-19(26)21-14-17-6-2-3-8-20-17/h2-8,13H,9-12,14H2,1H3,(H2,21,22,26)
• InChIKey: AEYSGEFBWNGCLM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(4-methylpiperazine-1-carbonyl)phenyl]-1-(pyridin-2-ylmethyl)urea
• IUPAC传统名: 3-[3-(4-methylpiperazine-1-carbonyl)phenyl]-1-(pyridin-2-ylmethyl)urea
• 别名: N-{3-[(4-methylpiperazin-1-yl)carbonyl]phenyl}-N'-(pyridin-2-ylmethyl)urea

理论计算性质

JChem

• Acid pKa: 13.177067
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.5316575
• LogD (pH = 7.4): 0.7304798
• Log P: 0.8344713
• 摩尔折射率: 101.3498 cm^3
• 极化性: 37.87745 Å^3
• 极化表面积: 77.57 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: 2
• Log P: -0.13
• LOG S: -1.68
• 极化表面积: 77.57 Å^2
• 可自由旋转的化学键: 4