3-{1-[1-(3,5-dimethyl-1H-pyrazol-1-yl)propan-2-yl]piperidin-4-yl}-N-(pyridin-3-ylmethyl)propanamide

• ChemBase编号: 349465
• 分子式: C22H33N5O
• 平均质量: 383.53032
• 单一同位素质量: 383.2685107
• SMILES: n1(nc(cc1C)C)CC(N1CCC(CC1)CCC(=O)NCc1cnccc1)C
• Canonical SMILES: O=C(NCc1cccnc1)CCC1CCN(CC1)C(Cn1nc(cc1C)C)C
• InChI: InChI=1S/C22H33N5O/c1-17-13-18(2)27(25-17)16-19(3)26-11-8-20(9-12-26)6-7-22(28)24-15-21-5-4-10-23-14-21/h4-5,10,13-14,19-20H,6-9,11-12,15-16H2,1-3H3,(H,24,28)
• InChIKey: DDEOLYQPACLTEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[1-(3,5-dimethyl-1H-pyrazol-1-yl)propan-2-yl]piperidin-4-yl}-N-(pyridin-3-ylmethyl)propanamide
• IUPAC传统名: 3-{1-[1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]piperidin-4-yl}-N-(pyridin-3-ylmethyl)propanamide
• 别名: 3-{1-[2-(3,5-dimethyl-1H-pyrazol-1-yl)-1-methylethyl]-4-piperidinyl}-N-(3-pyridinylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.557621
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5947975
• LogD (pH = 7.4): -0.08093407
• Log P: 1.7970718
• 摩尔折射率: 123.8731 cm^3
• 极化性: 43.37739 Å^3
• 极化表面积: 63.05 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: 1
• Log P: 1.65
• LOG S: -3.91
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 8