3-{1-[2-(3,5-dimethyl-1H-pyrazol-1-yl)propanoyl]piperidin-4-yl}-N-phenylpropanamide

• ChemBase编号: 353400
• 分子式: C22H30N4O2
• 平均质量: 382.4992
• 单一同位素质量: 382.23687622
• SMILES: n1(C(C(=O)N2CCC(CC2)CCC(=O)Nc2ccccc2)C)nc(cc1C)C
• Canonical SMILES: O=C(Nc1ccccc1)CCC1CCN(CC1)C(=O)C(n1nc(cc1C)C)C
• InChI: InChI=1S/C22H30N4O2/c1-16-15-17(2)26(24-16)18(3)22(28)25-13-11-19(12-14-25)9-10-21(27)23-20-7-5-4-6-8-20/h4-8,15,18-19H,9-14H2,1-3H3,(H,23,27)
• InChIKey: NIUOOXNDPWHJQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[2-(3,5-dimethyl-1H-pyrazol-1-yl)propanoyl]piperidin-4-yl}-N-phenylpropanamide
• IUPAC传统名: 3-{1-[2-(3,5-dimethylpyrazol-1-yl)propanoyl]piperidin-4-yl}-N-phenylpropanamide
• 别名: 3-{1-[2-(3,5-dimethyl-1H-pyrazol-1-yl)propanoyl]-4-piperidinyl}-N-phenylpropanamide

理论计算性质

JChem

• Acid pKa: 14.203858
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5574222
• LogD (pH = 7.4): 2.5597472
• Log P: 2.559777
• 摩尔折射率: 122.732 cm^3
• 极化性: 42.18788 Å^3
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.54
• LOG S: -5.84
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 6