3-(2-oxopiperidin-1-yl)-N-{2-[3-(propan-2-yloxy)phenyl]ethyl}propanamide

• ChemBase编号: 795080
• 分子式: C19H28N2O3
• 平均质量: 332.43722
• 单一同位素质量: 332.20999277
• SMILES: N1(C(=O)CCCC1)CCC(=O)NCCc1cc(OC(C)C)ccc1
• Canonical SMILES: O=C(CCN1CCCCC1=O)NCCc1cccc(c1)OC(C)C
• InChI: InChI=1S/C19H28N2O3/c1-15(2)24-17-7-5-6-16(14-17)9-11-20-18(22)10-13-21-12-4-3-8-19(21)23/h5-7,14-15H,3-4,8-13H2,1-2H3,(H,20,22)
• InChIKey: FTVSHWLCSKKNHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-oxopiperidin-1-yl)-N-{2-[3-(propan-2-yloxy)phenyl]ethyl}propanamide
• IUPAC传统名: N-[2-(3-isopropoxyphenyl)ethyl]-3-(2-oxopiperidin-1-yl)propanamide
• 别名: N-[2-(3-isopropoxyphenyl)ethyl]-3-(2-oxopiperidin-1-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.800575
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8492109
• LogD (pH = 7.4): 1.849211
• Log P: 1.849211
• 摩尔折射率: 94.2567 cm^3
• 极化性: 36.63176 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.17
• LOG S: -3.48
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 8