3-{1-[(dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidin-4-yl}-N-(3-methoxyphenyl)propanamide

• ChemBase编号: 423735
• 分子式: C20H27N3O5S
• 平均质量: 421.51048
• 单一同位素质量: 421.16714198
• SMILES: S(=O)(=O)(c1c(onc1C)C)N1CCC(CC1)CCC(=O)Nc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)NC(=O)CCC1CCN(CC1)S(=O)(=O)c1c(C)noc1C
• InChI: InChI=1S/C20H27N3O5S/c1-14-20(15(2)28-22-14)29(25,26)23-11-9-16(10-12-23)7-8-19(24)21-17-5-4-6-18(13-17)27-3/h4-6,13,16H,7-12H2,1-3H3,(H,21,24)
• InChIKey: WCTLUKMXIVNARS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidin-4-yl}-N-(3-methoxyphenyl)propanamide
• IUPAC传统名: 3-[1-(dimethyl-1,2-oxazol-4-ylsulfonyl)piperidin-4-yl]-N-(3-methoxyphenyl)propanamide
• 别名: 3-{1-[(3,5-dimethyl-4-isoxazolyl)sulfonyl]-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): 1.705015
• LogD (pH = 7.4): 1.7050169
• Log P: 1.7050171
• 摩尔折射率: 111.491 cm^3
• 极化性: 42.511395 Å^3
• 极化表面积: 101.74 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: 7
• 质子供体: 1
• Log P: 2.38
• LOG S: -4.41
• 极化表面积: 101.74 Å^2
• 可自由旋转的化学键: 5