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

• ChemBase编号: 575520
• 分子式: C20H25N3O3S
• 平均质量: 387.4958
• 单一同位素质量: 387.16166268
• SMILES: N1(C(=O)CSc2ncccc2)CC(Nc2cc(c(cc2)OC)OC)CCC1
• Canonical SMILES: COc1cc(ccc1OC)NC1CCCN(C1)C(=O)CSc1ccccn1
• InChI: InChI=1S/C20H25N3O3S/c1-25-17-9-8-15(12-18(17)26-2)22-16-6-5-11-23(13-16)20(24)14-27-19-7-3-4-10-21-19/h3-4,7-10,12,16,22H,5-6,11,13-14H2,1-2H3
• InChIKey: DWORHGMQLRGJAE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.775906
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0526729
• LogD (pH = 7.4): 2.2076592
• Log P: 2.210028
• 摩尔折射率: 109.2417 cm^3
• 极化性: 41.63713 Å^3
• 极化表面积: 63.69 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: 4
• 质子供体: 1
• Log P: 2.85
• LOG S: -4.18
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 5