N-[4-(difluoromethoxy)-2-methylphenyl]-4-(pyrrolidine-1-carbonyl)piperidine-1-carboxamide

• ChemBase编号: 694775
• 分子式: C19H25F2N3O3
• 平均质量: 381.4169064
• 单一同位素质量: 381.18639812
• SMILES: C(=O)(N1CCC(C(=O)N2CCCC2)CC1)Nc1c(cc(OC(F)F)cc1)C
• Canonical SMILES: FC(Oc1ccc(c(c1)C)NC(=O)N1CCC(CC1)C(=O)N1CCCC1)F
• InChI: InChI=1S/C19H25F2N3O3/c1-13-12-15(27-18(20)21)4-5-16(13)22-19(26)24-10-6-14(7-11-24)17(25)23-8-2-3-9-23/h4-5,12,14,18H,2-3,6-11H2,1H3,(H,22,26)
• InChIKey: HUMDMDMVNOKLGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(difluoromethoxy)-2-methylphenyl]-4-(pyrrolidine-1-carbonyl)piperidine-1-carboxamide
• IUPAC传统名: N-[4-(difluoromethoxy)-2-methylphenyl]-4-(pyrrolidine-1-carbonyl)piperidine-1-carboxamide
• 别名: N-[4-(difluoromethoxy)-2-methylphenyl]-4-(pyrrolidin-1-ylcarbonyl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 14.051146
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7265882
• LogD (pH = 7.4): 2.7265887
• Log P: 2.7265887
• 摩尔折射率: 98.4429 cm^3
• 极化性: 36.492035 Å^3
• 极化表面积: 61.88 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: 1
• Log P: 1.83
• LOG S: -3.54
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4