N-cyclopropyl-1-[(3-fluorophenyl)methyl]-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-6-oxopiperidine-3-carboxamide

• ChemBase编号: 529287
• 分子式: C21H25FN4O2
• 平均质量: 384.4472032
• 单一同位素质量: 384.19615428
• SMILES: C(=O)(N(C1CC1)Cc1cn(nc1)C)C1CN(C(=O)CC1)Cc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)CN1CC(CCC1=O)C(=O)N(C1CC1)Cc1cnn(c1)C
• InChI: InChI=1S/C21H25FN4O2/c1-24-11-16(10-23-24)13-26(19-6-7-19)21(28)17-5-8-20(27)25(14-17)12-15-3-2-4-18(22)9-15/h2-4,9-11,17,19H,5-8,12-14H2,1H3
• InChIKey: CZNRZPVROWONOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-1-[(3-fluorophenyl)methyl]-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-6-oxopiperidine-3-carboxamide
• IUPAC传统名: N-cyclopropyl-1-[(3-fluorophenyl)methyl]-N-[(1-methylpyrazol-4-yl)methyl]-6-oxopiperidine-3-carboxamide
• 别名: N-cyclopropyl-1-(3-fluorobenzyl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5926889
• LogD (pH = 7.4): 1.5927687
• Log P: 1.5927697
• 摩尔折射率: 115.0133 cm^3
• 极化性: 39.397064 Å^3
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.71
• LOG S: -2.61
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 6