N-(3-chloro-4-fluorophenyl)-3-[1-(3-methyl-5,6-dihydro-1,4-dioxine-2-carbonyl)piperidin-4-yl]propanamide

• ChemBase编号: 684813
• 分子式: C20H24ClFN2O4
• 平均质量: 410.8669632
• 单一同位素质量: 410.14086316
• SMILES: C1(=C(OCCO1)C)C(=O)N1CCC(CC1)CCC(=O)Nc1cc(c(cc1)F)Cl
• Canonical SMILES: O=C(Nc1ccc(c(c1)Cl)F)CCC1CCN(CC1)C(=O)C1=C(C)OCCO1
• InChI: InChI=1S/C20H24ClFN2O4/c1-13-19(28-11-10-27-13)20(26)24-8-6-14(7-9-24)2-5-18(25)23-15-3-4-17(22)16(21)12-15/h3-4,12,14H,2,5-11H2,1H3,(H,23,25)
• InChIKey: HTBSVRIDQMVCQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-chloro-4-fluorophenyl)-3-[1-(3-methyl-5,6-dihydro-1,4-dioxine-2-carbonyl)piperidin-4-yl]propanamide
• IUPAC传统名: N-(3-chloro-4-fluorophenyl)-3-[1-(3-methyl-5,6-dihydro-1,4-dioxine-2-carbonyl)piperidin-4-yl]propanamide
• 别名: N-(3-chloro-4-fluorophenyl)-3-{1-[(3-methyl-5,6-dihydro-1,4-dioxin-2-yl)carbonyl]-4-piperidinyl}propanamide

理论计算性质

JChem

• Acid pKa: 14.134459
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0780847
• LogD (pH = 7.4): 2.0780852
• Log P: 2.0780852
• 摩尔折射率: 107.0611 cm^3
• 极化性: 39.875698 Å^3
• 极化表面积: 67.87 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: 3.94
• LOG S: -5.93
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 5