2,4-dimethyl-N-[4-(4-{[3-(1H-pyrazol-1-yl)propyl]amino}piperidin-1-yl)phenyl]benzamide

• ChemBase编号: 608493
• 分子式: C26H33N5O
• 平均质量: 431.57312
• 单一同位素质量: 431.2685107
• SMILES: C(=O)(c1c(cc(cc1)C)C)Nc1ccc(N2CCC(CC2)NCCCn2nccc2)cc1
• Canonical SMILES: Cc1ccc(c(c1)C)C(=O)Nc1ccc(cc1)N1CCC(CC1)NCCCn1cccn1
• InChI: InChI=1S/C26H33N5O/c1-20-5-10-25(21(2)19-20)26(32)29-23-6-8-24(9-7-23)30-17-11-22(12-18-30)27-13-3-15-31-16-4-14-28-31/h4-10,14,16,19,22,27H,3,11-13,15,17-18H2,1-2H3,(H,29,32)
• InChIKey: YRUIAVFOZRFDLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,4-dimethyl-N-[4-(4-{[3-(1H-pyrazol-1-yl)propyl]amino}piperidin-1-yl)phenyl]benzamide
• IUPAC传统名: 2,4-dimethyl-N-[4-(4-{[3-(pyrazol-1-yl)propyl]amino}piperidin-1-yl)phenyl]benzamide
• 别名: 2,4-dimethyl-N-[4-(4-{[3-(1H-pyrazol-1-yl)propyl]amino}-1-piperidinyl)phenyl]benzamide

理论计算性质

JChem

• Acid pKa: 14.943519
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.8949364
• LogD (pH = 7.4): 1.3197355
• Log P: 4.133316
• 摩尔折射率: 144.1167 cm^3
• 极化性: 49.468197 Å^3
• 极化表面积: 62.19 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.49
• LOG S: -6.46
• 极化表面积: 62.19 Å^2
• 可自由旋转的化学键: 8