N-[4-(4-{[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]amino}piperidin-1-yl)phenyl]-5-phenylpentanamide

• ChemBase编号: 450273
• 分子式: C30H41N5O
• 平均质量: 487.67944
• 单一同位素质量: 487.33111096
• SMILES: c1(c(n(nc1C)CC)C)CNC1CCN(c2ccc(NC(=O)CCCCc3ccccc3)cc2)CC1
• Canonical SMILES: CCn1nc(c(c1C)CNC1CCN(CC1)c1ccc(cc1)NC(=O)CCCCc1ccccc1)C
• InChI: InChI=1S/C30H41N5O/c1-4-35-24(3)29(23(2)33-35)22-31-26-18-20-34(21-19-26)28-16-14-27(15-17-28)32-30(36)13-9-8-12-25-10-6-5-7-11-25/h5-7,10-11,14-17,26,31H,4,8-9,12-13,18-22H2,1-3H3,(H,32,36)
• InChIKey: PVPHEVDFHNIISK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(4-{[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]amino}piperidin-1-yl)phenyl]-5-phenylpentanamide
• IUPAC传统名: N-[4-(4-{[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]amino}piperidin-1-yl)phenyl]-5-phenylpentanamide
• 别名: N-[4-(4-{[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]amino}-1-piperidinyl)phenyl]-5-phenylpentanamide

理论计算性质

JChem

• Acid pKa: 15.799844
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.836651
• LogD (pH = 7.4): 3.1207535
• Log P: 4.9708767
• 摩尔折射率: 162.0367 cm^3
• 极化性: 56.784252 Å^3
• 极化表面积: 62.19 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.79
• LOG S: -8.19
• 极化表面积: 62.19 Å^2
• 可自由旋转的化学键: 10