3-phenoxy-N-[1-(1-{spiro[2.4]heptane-1-carbonyl}piperidin-4-yl)-1H-pyrazol-5-yl]propanamide

• ChemBase编号: 634550
• 分子式: C25H32N4O3
• 平均质量: 436.54658
• 单一同位素质量: 436.2474409
• SMILES: C1(C2(C1)CCCC2)C(=O)N1CCC(n2c(NC(=O)CCOc3ccccc3)ccn2)CC1
• Canonical SMILES: O=C(Nc1ccnn1C1CCN(CC1)C(=O)C1CC21CCCC2)CCOc1ccccc1
• InChI: InChI=1S/C25H32N4O3/c30-23(11-17-32-20-6-2-1-3-7-20)27-22-8-14-26-29(22)19-9-15-28(16-10-19)24(31)21-18-25(21)12-4-5-13-25/h1-3,6-8,14,19,21H,4-5,9-13,15-18H2,(H,27,30)
• InChIKey: VKEINNKNEURIJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-phenoxy-N-[1-(1-{spiro[2.4]heptane-1-carbonyl}piperidin-4-yl)-1H-pyrazol-5-yl]propanamide
• IUPAC传统名: 3-phenoxy-N-[2-(1-{spiro[2.4]heptane-1-carbonyl}piperidin-4-yl)pyrazol-3-yl]propanamide
• 别名: 3-phenoxy-N-{1-[1-(spiro[2.4]hept-1-ylcarbonyl)-4-piperidinyl]-1H-pyrazol-5-yl}propanamide

理论计算性质

JChem

• Acid pKa: 13.469342
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5279212
• LogD (pH = 7.4): 2.5279965
• Log P: 2.527998
• 摩尔折射率: 133.2842 cm^3
• 极化性: 47.101685 Å^3
• 极化表面积: 76.46 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: 2.04
• LOG S: -6.31
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 7