N-(4-fluoro-3-methoxyphenyl)-4-(pyrrolidine-1-carbonyl)piperidine-1-carboxamide

• ChemBase编号: 615682
• 分子式: C18H24FN3O3
• 平均质量: 349.3998632
• 单一同位素质量: 349.18016986
• SMILES: C(=O)(N1CCC(C(=O)N2CCCC2)CC1)Nc1cc(c(cc1)F)OC
• Canonical SMILES: COc1cc(ccc1F)NC(=O)N1CCC(CC1)C(=O)N1CCCC1
• InChI: InChI=1S/C18H24FN3O3/c1-25-16-12-14(4-5-15(16)19)20-18(24)22-10-6-13(7-11-22)17(23)21-8-2-3-9-21/h4-5,12-13H,2-3,6-11H2,1H3,(H,20,24)
• InChIKey: FYOXJBNNLQLINJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-fluoro-3-methoxyphenyl)-4-(pyrrolidine-1-carbonyl)piperidine-1-carboxamide
• IUPAC传统名: N-(4-fluoro-3-methoxyphenyl)-4-(pyrrolidine-1-carbonyl)piperidine-1-carboxamide
• 别名: N-(4-fluoro-3-methoxyphenyl)-4-(pyrrolidin-1-ylcarbonyl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.297812
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4291106
• LogD (pH = 7.4): 1.4291105
• Log P: 1.4291111
• 摩尔折射率: 93.6092 cm^3
• 极化性: 34.918346 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.86
• LOG S: -3.34
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 3