2-methyl-1-[4-(4-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]-3-(pyrrolidin-1-yl)propan-1-one

• ChemBase编号: 345442
• 分子式: C22H30N4O
• 平均质量: 366.4998
• 单一同位素质量: 366.2419616
• SMILES: c1(c([nH]nc1)C1CCN(C(=O)C(CN2CCCC2)C)CC1)c1ccccc1
• Canonical SMILES: O=C(C(CN1CCCC1)C)N1CCC(CC1)c1[nH]ncc1c1ccccc1
• InChI: InChI=1S/C22H30N4O/c1-17(16-25-11-5-6-12-25)22(27)26-13-9-19(10-14-26)21-20(15-23-24-21)18-7-3-2-4-8-18/h2-4,7-8,15,17,19H,5-6,9-14,16H2,1H3,(H,23,24)
• InChIKey: BOMWVMWYCIJJAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-1-[4-(4-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]-3-(pyrrolidin-1-yl)propan-1-one
• IUPAC传统名: 2-methyl-1-[4-(4-phenyl-2H-pyrazol-3-yl)piperidin-1-yl]-3-(pyrrolidin-1-yl)propan-1-one
• 别名: 1-(2-methyl-3-pyrrolidin-1-ylpropanoyl)-4-(4-phenyl-1H-pyrazol-5-yl)piperidine

理论计算性质

JChem

• Acid pKa: 14.289534
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.8720113
• LogD (pH = 7.4): 0.23159538
• Log P: 2.5590048
• 摩尔折射率: 110.0669 cm^3
• 极化性: 43.333324 Å^3
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.53
• LOG S: -4.89
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 5