N-(3-chloro-4-fluorophenyl)-3-{1-[3-(1,2-oxazinan-2-yl)propanoyl]piperidin-4-yl}propanamide

• ChemBase编号: 555209
• 分子式: C21H29ClFN3O3
• 平均质量: 425.9246632
• 单一同位素质量: 425.1881477
• SMILES: N1(C(=O)CCN2OCCCC2)CCC(CC1)CCC(=O)Nc1cc(c(cc1)F)Cl
• Canonical SMILES: O=C(Nc1ccc(c(c1)Cl)F)CCC1CCN(CC1)C(=O)CCN1CCCCO1
• InChI: InChI=1S/C21H29ClFN3O3/c22-18-15-17(4-5-19(18)23)24-20(27)6-3-16-7-11-25(12-8-16)21(28)9-13-26-10-1-2-14-29-26/h4-5,15-16H,1-3,6-14H2,(H,24,27)
• InChIKey: JXTICSSKERIWST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-chloro-4-fluorophenyl)-3-{1-[3-(1,2-oxazinan-2-yl)propanoyl]piperidin-4-yl}propanamide
• IUPAC传统名: N-(3-chloro-4-fluorophenyl)-3-{1-[3-(1,2-oxazinan-2-yl)propanoyl]piperidin-4-yl}propanamide
• 别名: N-(3-chloro-4-fluorophenyl)-3-{1-[3-(1,2-oxazinan-2-yl)propanoyl]-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): 2.4511437
• LogD (pH = 7.4): 2.4517589
• Log P: 2.4517667
• 摩尔折射率: 111.7374 cm^3
• 极化性: 42.74664 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.63
• LOG S: -4.34
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 7