N-(1-{1-[2-(cyclohex-1-en-1-yl)acetyl]piperidin-4-yl}-1H-pyrazol-5-yl)-3-phenylpropanamide

• ChemBase编号: 700797
• 分子式: C25H32N4O2
• 平均质量: 420.54718
• 单一同位素质量: 420.25252628
• SMILES: c1(n(ncc1)C1CCN(C(=O)CC2=CCCCC2)CC1)NC(=O)CCc1ccccc1
• Canonical SMILES: O=C(Nc1ccnn1C1CCN(CC1)C(=O)CC1=CCCCC1)CCc1ccccc1
• InChI: InChI=1S/C25H32N4O2/c30-24(12-11-20-7-3-1-4-8-20)27-23-13-16-26-29(23)22-14-17-28(18-15-22)25(31)19-21-9-5-2-6-10-21/h1,3-4,7-9,13,16,22H,2,5-6,10-12,14-15,17-19H2,(H,27,30)
• InChIKey: APXPWSSVZBBPEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{1-[2-(cyclohex-1-en-1-yl)acetyl]piperidin-4-yl}-1H-pyrazol-5-yl)-3-phenylpropanamide
• IUPAC传统名: N-(2-{1-[2-(cyclohex-1-en-1-yl)acetyl]piperidin-4-yl}pyrazol-3-yl)-3-phenylpropanamide
• 别名: N-{1-[1-(1-cyclohexen-1-ylacetyl)-4-piperidinyl]-1H-pyrazol-5-yl}-3-phenylpropanamide

理论计算性质

JChem

• Acid pKa: 13.518038
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1571653
• LogD (pH = 7.4): 3.1572392
• Log P: 3.1572404
• 摩尔折射率: 134.7502 cm^3
• 极化性: 46.902924 Å^3
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.8
• LOG S: -7.18
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 7