N-[2-(3-methoxyphenyl)-1-{1-[2-(phenylsulfanyl)acetyl]piperidin-4-yl}ethyl]-N,3-dimethylbutanamide

• ChemBase编号: 485554
• 分子式: C28H38N2O3S
• 平均质量: 482.67792
• 单一同位素质量: 482.26031409
• SMILES: C(=O)(N(C(Cc1cc(OC)ccc1)C1CCN(C(=O)CSc2ccccc2)CC1)C)CC(C)C
• Canonical SMILES: COc1cccc(c1)CC(N(C(=O)CC(C)C)C)C1CCN(CC1)C(=O)CSc1ccccc1
• InChI: InChI=1S/C28H38N2O3S/c1-21(2)17-27(31)29(3)26(19-22-9-8-10-24(18-22)33-4)23-13-15-30(16-14-23)28(32)20-34-25-11-6-5-7-12-25/h5-12,18,21,23,26H,13-17,19-20H2,1-4H3
• InChIKey: NISJTYYLXKZWEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3-methoxyphenyl)-1-{1-[2-(phenylsulfanyl)acetyl]piperidin-4-yl}ethyl]-N,3-dimethylbutanamide
• IUPAC传统名: N-[2-(3-methoxyphenyl)-1-{1-[2-(phenylsulfanyl)acetyl]piperidin-4-yl}ethyl]-N,3-dimethylbutanamide
• 别名: N-(2-(3-methoxyphenyl)-1-{1-[(phenylthio)acetyl]-4-piperidinyl}ethyl)-N,3-dimethylbutanamide

理论计算性质

JChem

• Acid pKa: 18.848284
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.470176
• LogD (pH = 7.4): 4.4701767
• Log P: 4.4701767
• 摩尔折射率: 140.4825 cm^3
• 极化性: 54.80102 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.34
• LOG S: -5.14
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 8