1-[2-(3-fluorophenyl)ethyl]-N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-N-methyl-6-oxopiperidine-3-carboxamide

• ChemBase编号: 735670
• 分子式: C21H27FN4O3
• 平均质量: 402.4624832
• 单一同位素质量: 402.20671896
• SMILES: N1(C(=O)CCC(C(=O)N(Cc2n[nH]c(c2)COC)C)C1)CCc1cc(F)ccc1
• Canonical SMILES: COCc1[nH]nc(c1)CN(C(=O)C1CCC(=O)N(C1)CCc1cccc(c1)F)C
• InChI: InChI=1S/C21H27FN4O3/c1-25(13-18-11-19(14-29-2)24-23-18)21(28)16-6-7-20(27)26(12-16)9-8-15-4-3-5-17(22)10-15/h3-5,10-11,16H,6-9,12-14H2,1-2H3,(H,23,24)
• InChIKey: ALXALVPZTXPWPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(3-fluorophenyl)ethyl]-N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-N-methyl-6-oxopiperidine-3-carboxamide
• IUPAC传统名: 1-[2-(3-fluorophenyl)ethyl]-N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-N-methyl-6-oxopiperidine-3-carboxamide
• 别名: 1-[2-(3-fluorophenyl)ethyl]-N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-N-methyl-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.776047
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1694018
• LogD (pH = 7.4): 1.1694218
• Log P: 1.16944
• 摩尔折射率: 108.2635 cm^3
• 极化性: 40.914787 Å^3
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.01
• LOG S: -3.62
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 7