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

• ChemBase编号: 437786
• 分子式: C20H27N3O5
• 平均质量: 389.44548
• 单一同位素质量: 389.19507098
• SMILES: C1(=O)N(CC(=O)N2CCC(CC2)CCC(=O)Nc2cc(OC)ccc2)CCO1
• Canonical SMILES: COc1cccc(c1)NC(=O)CCC1CCN(CC1)C(=O)CN1CCOC1=O
• InChI: InChI=1S/C20H27N3O5/c1-27-17-4-2-3-16(13-17)21-18(24)6-5-15-7-9-22(10-8-15)19(25)14-23-11-12-28-20(23)26/h2-4,13,15H,5-12,14H2,1H3,(H,21,24)
• InChIKey: OPIKPXRHHVVNEE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.785144
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.96613425
• LogD (pH = 7.4): 0.9661341
• Log P: 0.96613425
• 摩尔折射率: 103.9126 cm^3
• 极化性: 39.699352 Å^3
• 极化表面积: 88.18 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: 5
• 质子供体: 1
• Log P: 1.55
• LOG S: -3.29
• 极化表面积: 88.18 Å^2
• 可自由旋转的化学键: 6