2-(3-chlorophenyl)-N-[4-(4-{[3-(1H-pyrazol-1-yl)propyl]amino}piperidin-1-yl)phenyl]acetamide

• ChemBase编号: 567534
• 分子式: C25H30ClN5O
• 平均质量: 451.9916
• 单一同位素质量: 451.21388829
• SMILES: N1(c2ccc(NC(=O)Cc3cc(Cl)ccc3)cc2)CCC(CC1)NCCCn1nccc1
• Canonical SMILES: O=C(Cc1cccc(c1)Cl)Nc1ccc(cc1)N1CCC(CC1)NCCCn1cccn1
• InChI: InChI=1S/C25H30ClN5O/c26-21-5-1-4-20(18-21)19-25(32)29-23-6-8-24(9-7-23)30-16-10-22(11-17-30)27-12-2-14-31-15-3-13-28-31/h1,3-9,13,15,18,22,27H,2,10-12,14,16-17,19H2,(H,29,32)
• InChIKey: WYQNQRPUVBSXLW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.492959
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.45193636
• LogD (pH = 7.4): 0.87709785
• Log P: 3.6906834
• 摩尔折射率: 142.8905 cm^3
• 极化性: 49.652317 Å^3
• 极化表面积: 62.19 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.6
• LOG S: -6.67
• 极化表面积: 62.19 Å^2
• 可自由旋转的化学键: 9