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

• ChemBase编号: 523576
• 分子式: C31H35N5O
• 平均质量: 493.6425
• 单一同位素质量: 493.28416077
• SMILES: n1(ncc(c1)CCNC1CCN(c2ccc(NC(=O)c3c(cc(cc3)C)C)cc2)CC1)c1ccccc1
• Canonical SMILES: Cc1ccc(c(c1)C)C(=O)Nc1ccc(cc1)N1CCC(CC1)NCCc1cnn(c1)c1ccccc1
• InChI: InChI=1S/C31H35N5O/c1-23-8-13-30(24(2)20-23)31(37)34-27-9-11-28(12-10-27)35-18-15-26(16-19-35)32-17-14-25-21-33-36(22-25)29-6-4-3-5-7-29/h3-13,20-22,26,32H,14-19H2,1-2H3,(H,34,37)
• InChIKey: VUVDJSSQXRTESJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.943511
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.7208657
• LogD (pH = 7.4): 3.4647658
• Log P: 5.942728
• 摩尔折射率: 153.9882 cm^3
• 极化性: 57.9364 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: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.75
• LOG S: -8.32
• 极化表面积: 62.19 Å^2
• 可自由旋转的化学键: 8