3-(4-{5-[(4-methylpiperazin-1-yl)methyl]pyridin-2-yl}phenyl)propanoic acid

• ChemBase编号: 835556
• 分子式: C20H25N3O2
• 平均质量: 339.4314
• 单一同位素质量: 339.19467706
• SMILES: n1c(c2ccc(cc2)CCC(=O)O)ccc(CN2CCN(CC2)C)c1
• Canonical SMILES: CN1CCN(CC1)Cc1ccc(nc1)c1ccc(cc1)CCC(=O)O
• InChI: InChI=1S/C20H25N3O2/c1-22-10-12-23(13-11-22)15-17-4-8-19(21-14-17)18-6-2-16(3-7-18)5-9-20(24)25/h2-4,6-8,14H,5,9-13,15H2,1H3,(H,24,25)
• InChIKey: GSLYHYATDOKLSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-{5-[(4-methylpiperazin-1-yl)methyl]pyridin-2-yl}phenyl)propanoic acid
• IUPAC传统名: 3-(4-{5-[(4-methylpiperazin-1-yl)methyl]pyridin-2-yl}phenyl)propanoic acid
• 别名: 3-(4-{5-[(4-methylpiperazin-1-yl)methyl]pyridin-2-yl}phenyl)propanoic acid

理论计算性质

JChem

• Acid pKa: 3.9954994
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.072312504
• LogD (pH = 7.4): -0.10932632
• Log P: -0.06594998
• 摩尔折射率: 99.1667 cm^3
• 极化性: 39.808453 Å^3
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.95
• LOG S: -4.56
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 6