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

• ChemBase编号: 577402
• 分子式: C24H32N4O2
• 平均质量: 408.53648
• 单一同位素质量: 408.25252628
• SMILES: c1(n(ncc1)C1CCN(CC1)CC1CC=CCC1)NC(=O)CCOc1ccccc1
• Canonical SMILES: O=C(Nc1ccnn1C1CCN(CC1)CC1CCC=CC1)CCOc1ccccc1
• InChI: InChI=1S/C24H32N4O2/c29-24(14-18-30-22-9-5-2-6-10-22)26-23-11-15-25-28(23)21-12-16-27(17-13-21)19-20-7-3-1-4-8-20/h1-3,5-6,9-11,15,20-21H,4,7-8,12-14,16-19H2,(H,26,29)
• InChIKey: VDCXHSVIHHZENE-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-phenoxypropanamide
• IUPAC传统名: N-{2-[1-(cyclohex-3-en-1-ylmethyl)piperidin-4-yl]pyrazol-3-yl}-3-phenoxypropanamide
• 别名: N-{1-[1-(3-cyclohexen-1-ylmethyl)-4-piperidinyl]-1H-pyrazol-5-yl}-3-phenoxypropanamide

理论计算性质

JChem

• Acid pKa: 13.469488
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.19723609
• LogD (pH = 7.4): 0.7258057
• Log P: 3.2611914
• 摩尔折射率: 132.0519 cm^3
• 极化性: 45.97853 Å^3
• 极化表面积: 59.39 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: 3.65
• LOG S: -5.91
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 8