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

• ChemBase编号: 320098
• 分子式: C24H32N4O
• 平均质量: 392.53708
• 单一同位素质量: 392.25761166
• SMILES: c1(n(ncc1)C1CCN(CC1)CC1CC=CCC1)NC(=O)CCc1ccccc1
• Canonical SMILES: O=C(Nc1ccnn1C1CCN(CC1)CC1CCC=CC1)CCc1ccccc1
• InChI: InChI=1S/C24H32N4O/c29-24(12-11-20-7-3-1-4-8-20)26-23-13-16-25-28(23)22-14-17-27(18-15-22)19-21-9-5-2-6-10-21/h1-5,7-8,13,16,21-22H,6,9-12,14-15,17-19H2,(H,26,29)
• InChIKey: OHOJRLXVORYGIX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.518168
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.3277515
• LogD (pH = 7.4): 1.2507558
• Log P: 3.7861834
• 摩尔折射率: 130.7133 cm^3
• 极化性: 45.311684 Å^3
• 极化表面积: 50.16 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: 3.83
• LOG S: -6.33
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 7