N-(3-methoxyphenyl)-3-{1-[3-(1,2-oxazolidin-2-yl)propanoyl]piperidin-4-yl}propanamide

• ChemBase编号: 594435
• 分子式: C21H31N3O4
• 平均质量: 389.48854
• 单一同位素质量: 389.23145649
• SMILES: N1(C(=O)CCN2OCCC2)CCC(CC1)CCC(=O)Nc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)NC(=O)CCC1CCN(CC1)C(=O)CCN1CCCO1
• InChI: InChI=1S/C21H31N3O4/c1-27-19-5-2-4-18(16-19)22-20(25)7-6-17-8-12-23(13-9-17)21(26)10-14-24-11-3-15-28-24/h2,4-5,16-17H,3,6-15H2,1H3,(H,22,25)
• InChIKey: CXLSSCYXBDOTPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-methoxyphenyl)-3-{1-[3-(1,2-oxazolidin-2-yl)propanoyl]piperidin-4-yl}propanamide
• IUPAC传统名: N-(3-methoxyphenyl)-3-{1-[3-(1,2-oxazolidin-2-yl)propanoyl]piperidin-4-yl}propanamide
• 别名: 3-{1-[3-(2-isoxazolidinyl)propanoyl]-4-piperidinyl}-N-(3-methoxyphenyl)propanamide

理论计算性质

JChem

• Acid pKa: 13.785154
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0298204
• LogD (pH = 7.4): 1.029984
• Log P: 1.0299863
• 摩尔折射率: 108.5348 cm^3
• 极化性: 41.808582 Å^3
• 极化表面积: 71.11 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: 4
• 质子供体: 1
• Log P: 1.94
• LOG S: -2.65
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 7