1-{[2,4-dimethyl-6-(1H-pyrazol-1-yl)phenyl]methyl}-4-(pyrrolidine-1-carbonyl)piperidine

• ChemBase编号: 363311
• 分子式: C22H30N4O
• 平均质量: 366.4998
• 单一同位素质量: 366.2419616
• SMILES: c1(c(n2nccc2)cc(cc1C)C)CN1CCC(C(=O)N2CCCC2)CC1
• Canonical SMILES: Cc1cc(C)c(c(c1)n1cccn1)CN1CCC(CC1)C(=O)N1CCCC1
• InChI: InChI=1S/C22H30N4O/c1-17-14-18(2)20(21(15-17)26-11-5-8-23-26)16-24-12-6-19(7-13-24)22(27)25-9-3-4-10-25/h5,8,11,14-15,19H,3-4,6-7,9-10,12-13,16H2,1-2H3
• InChIKey: GCTWTKNGCFJVCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2,4-dimethyl-6-(1H-pyrazol-1-yl)phenyl]methyl}-4-(pyrrolidine-1-carbonyl)piperidine
• IUPAC传统名: 1-{[2,4-dimethyl-6-(pyrazol-1-yl)phenyl]methyl}-4-(pyrrolidine-1-carbonyl)piperidine
• 别名: 1-[2,4-dimethyl-6-(1H-pyrazol-1-yl)benzyl]-4-(pyrrolidin-1-ylcarbonyl)piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.106673725
• LogD (pH = 7.4): 1.4310399
• Log P: 3.1466215
• 摩尔折射率: 110.5833 cm^3
• 极化性: 42.478607 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.27
• LOG S: -3.81
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4