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

• ChemBase编号: 862351
• 分子式: C21H27ClN2O5
• 平均质量: 422.90248
• 单一同位素质量: 422.16084965
• SMILES: C1(=C(OCCO1)C)C(=O)N1CC(CCC(=O)Nc2cc(c(cc2)OC)Cl)CCC1
• Canonical SMILES: COc1ccc(cc1Cl)NC(=O)CCC1CCCN(C1)C(=O)C1=C(C)OCCO1
• InChI: InChI=1S/C21H27ClN2O5/c1-14-20(29-11-10-28-14)21(26)24-9-3-4-15(13-24)5-8-19(25)23-16-6-7-18(27-2)17(22)12-16/h6-7,12,15H,3-5,8-11,13H2,1-2H3,(H,23,25)
• InChIKey: LVFYNFAPSYDIRV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.42627
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8556651
• LogD (pH = 7.4): 1.8556657
• Log P: 1.8556657
• 摩尔折射率: 113.2309 cm^3
• 极化性: 42.675667 Å^3
• 极化表面积: 77.1 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.49
• LOG S: -5.34
• 极化表面积: 77.1 Å^2
• 可自由旋转的化学键: 5