2-methoxy-N-[3-(4-{[1-(1-phenyl-1H-pyrazol-4-yl)ethyl]amino}piperidin-1-yl)phenyl]benzamide

• ChemBase编号: 489229
• 分子式: C30H33N5O2
• 平均质量: 495.61532
• 单一同位素质量: 495.26342532
• SMILES: c1(cn(nc1)c1ccccc1)C(NC1CCN(c2cc(NC(=O)c3c(OC)cccc3)ccc2)CC1)C
• Canonical SMILES: COc1ccccc1C(=O)Nc1cccc(c1)N1CCC(CC1)NC(c1cnn(c1)c1ccccc1)C
• InChI: InChI=1S/C30H33N5O2/c1-22(23-20-31-35(21-23)26-10-4-3-5-11-26)32-24-15-17-34(18-16-24)27-12-8-9-25(19-27)33-30(36)28-13-6-7-14-29(28)37-2/h3-14,19-22,24,32H,15-18H2,1-2H3,(H,33,36)
• InChIKey: OZBVSUVWNZHJDU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.982447
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.7660278
• LogD (pH = 7.4): 3.0760884
• Log P: 4.886128
• 摩尔折射率: 150.0328 cm^3
• 极化性: 56.977047 Å^3
• 极化表面积: 71.42 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: 5
• 质子供体: 2
• Log P: 4.69
• LOG S: -7.24
• 极化表面积: 71.42 Å^2
• 可自由旋转的化学键: 7