N-(3-chloro-4-fluorophenyl)-3-[1-(3-methylfuran-2-carbonyl)piperidin-4-yl]propanamide

• ChemBase编号: 381369
• 分子式: C20H22ClFN2O3
• 平均质量: 392.8516832
• 单一同位素质量: 392.13029847
• SMILES: C(=O)(c1c(cco1)C)N1CCC(CC1)CCC(=O)Nc1cc(c(cc1)F)Cl
• Canonical SMILES: O=C(Nc1ccc(c(c1)Cl)F)CCC1CCN(CC1)C(=O)c1occc1C
• InChI: InChI=1S/C20H22ClFN2O3/c1-13-8-11-27-19(13)20(26)24-9-6-14(7-10-24)2-5-18(25)23-15-3-4-17(22)16(21)12-15/h3-4,8,11-12,14H,2,5-7,9-10H2,1H3,(H,23,25)
• InChIKey: RIFPZZBAGDWSRI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-chloro-4-fluorophenyl)-3-[1-(3-methylfuran-2-carbonyl)piperidin-4-yl]propanamide
• IUPAC传统名: N-(3-chloro-4-fluorophenyl)-3-[1-(3-methylfuran-2-carbonyl)piperidin-4-yl]propanamide
• 别名: N-(3-chloro-4-fluorophenyl)-3-[1-(3-methyl-2-furoyl)-4-piperidinyl]propanamide

理论计算性质

JChem

• Acid pKa: 14.134459
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.7322357
• LogD (pH = 7.4): 3.7322354
• Log P: 3.7322357
• 摩尔折射率: 103.2184 cm^3
• 极化性: 38.246117 Å^3
• 极化表面积: 62.55 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: 3
• 质子供体: 1
• Log P: 3.67
• LOG S: -6.3
• 极化表面积: 62.55 Å^2
• 可自由旋转的化学键: 5