3-phenoxy-N-{1-[1-(thian-4-yl)piperidin-4-yl]-1H-pyrazol-5-yl}propanamide

• ChemBase编号: 705083
• 分子式: C22H30N4O2S
• 平均质量: 414.5642
• 单一同位素质量: 414.20894722
• SMILES: c1(n(ncc1)C1CCN(CC1)C1CCSCC1)NC(=O)CCOc1ccccc1
• Canonical SMILES: O=C(Nc1ccnn1C1CCN(CC1)C1CCSCC1)CCOc1ccccc1
• InChI: InChI=1S/C22H30N4O2S/c27-22(9-15-28-20-4-2-1-3-5-20)24-21-6-12-23-26(21)19-7-13-25(14-8-19)18-10-16-29-17-11-18/h1-6,12,18-19H,7-11,13-17H2,(H,24,27)
• InChIKey: FYYWRMJJYXQDHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-phenoxy-N-{1-[1-(thian-4-yl)piperidin-4-yl]-1H-pyrazol-5-yl}propanamide
• IUPAC传统名: 3-phenoxy-N-{2-[1-(thian-4-yl)piperidin-4-yl]pyrazol-3-yl}propanamide
• 别名: 3-phenoxy-N-{1-[1-(tetrahydro-2H-thiopyran-4-yl)-4-piperidinyl]-1H-pyrazol-5-yl}propanamide

理论计算性质

JChem

• Acid pKa: 13.469407
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.047402
• LogD (pH = 7.4): 0.15575482
• Log P: 2.36149
• 摩尔折射率: 129.6434 cm^3
• 极化性: 45.597168 Å^3
• 极化表面积: 59.39 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: 5
• 质子供体: 1
• Log P: 2.08
• LOG S: -5.71
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 7