1-{3-[(3,4-dimethoxyphenyl)amino]piperidin-1-yl}-2-(phenylsulfanyl)ethan-1-one

• ChemBase编号: 781512
• 分子式: C21H26N2O3S
• 平均质量: 386.50774
• 单一同位素质量: 386.1664137
• SMILES: N1(C(=O)CSc2ccccc2)CC(Nc2cc(c(cc2)OC)OC)CCC1
• Canonical SMILES: COc1cc(ccc1OC)NC1CCCN(C1)C(=O)CSc1ccccc1
• InChI: InChI=1S/C21H26N2O3S/c1-25-19-11-10-16(13-20(19)26-2)22-17-7-6-12-23(14-17)21(24)15-27-18-8-4-3-5-9-18/h3-5,8-11,13,17,22H,6-7,12,14-15H2,1-2H3
• InChIKey: XHKGYQDSBLEHCQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[(3,4-dimethoxyphenyl)amino]piperidin-1-yl}-2-(phenylsulfanyl)ethan-1-one
• IUPAC传统名: 1-{3-[(3,4-dimethoxyphenyl)amino]piperidin-1-yl}-2-(phenylsulfanyl)ethanone
• 别名: N-(3,4-dimethoxyphenyl)-1-[(phenylthio)acetyl]-3-piperidinamine

理论计算性质

JChem

• Acid pKa: 18.832539
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6770017
• LogD (pH = 7.4): 2.8308792
• Log P: 2.833243
• 摩尔折射率: 111.0851 cm^3
• 极化性: 42.514153 Å^3
• 极化表面积: 50.8 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: 3
• 质子供体: 1
• Log P: 3.77
• LOG S: -4.29
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 5