N-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-[(3-fluorophenyl)methyl]-6-oxopiperidine-3-carboxamide

• ChemBase编号: 437097
• 分子式: C19H23FN4O2
• 平均质量: 358.4099232
• 单一同位素质量: 358.18050422
• SMILES: N1(C(=O)CCC(C(=O)NCc2c(n(nc2)C)C)C1)Cc1cc(F)ccc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)Cc1cccc(c1)F)NCc1cnn(c1C)C
• InChI: InChI=1S/C19H23FN4O2/c1-13-16(10-22-23(13)2)9-21-19(26)15-6-7-18(25)24(12-15)11-14-4-3-5-17(20)8-14/h3-5,8,10,15H,6-7,9,11-12H2,1-2H3,(H,21,26)
• InChIKey: MZOSRWSCEODLPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-[(3-fluorophenyl)methyl]-6-oxopiperidine-3-carboxamide
• IUPAC传统名: N-[(1,5-dimethylpyrazol-4-yl)methyl]-1-[(3-fluorophenyl)methyl]-6-oxopiperidine-3-carboxamide
• 别名: N-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-(3-fluorobenzyl)-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.669049
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1028507
• LogD (pH = 7.4): 1.1030874
• Log P: 1.1030904
• 摩尔折射率: 108.0551 cm^3
• 极化性: 36.3721 Å^3
• 极化表面积: 67.23 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: 4
• 质子供体: 1
• Log P: 0.91
• LOG S: -3.81
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 5