3-{1-[(2,5-dimethylthiophen-3-yl)sulfonyl]piperidin-4-yl}-N-(3-methylphenyl)propanamide

• ChemBase编号: 588725
• 分子式: C21H28N2O3S2
• 平均质量: 420.58862
• 单一同位素质量: 420.15413477
• SMILES: S(=O)(=O)(c1c(sc(c1)C)C)N1CCC(CC1)CCC(=O)Nc1cc(ccc1)C
• Canonical SMILES: O=C(Nc1cccc(c1)C)CCC1CCN(CC1)S(=O)(=O)c1cc(sc1C)C
• InChI: InChI=1S/C21H28N2O3S2/c1-15-5-4-6-19(13-15)22-21(24)8-7-18-9-11-23(12-10-18)28(25,26)20-14-16(2)27-17(20)3/h4-6,13-14,18H,7-12H2,1-3H3,(H,22,24)
• InChIKey: IHBDRBZUJDYXTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(2,5-dimethylthiophen-3-yl)sulfonyl]piperidin-4-yl}-N-(3-methylphenyl)propanamide
• IUPAC传统名: 3-[1-(2,5-dimethylthiophen-3-ylsulfonyl)piperidin-4-yl]-N-(3-methylphenyl)propanamide
• 别名: 3-{1-[(2,5-dimethyl-3-thienyl)sulfonyl]-4-piperidinyl}-N-(3-methylphenyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.218746
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.752796
• LogD (pH = 7.4): 4.752796
• Log P: 4.752796
• 摩尔折射率: 116.1042 cm^3
• 极化性: 44.3738 Å^3
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.73
• LOG S: -6.16
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 5