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

• ChemBase编号: 597862
• 分子式: C20H25N3OS
• 平均质量: 355.497
• 单一同位素质量: 355.17183344
• SMILES: N1(C(=O)CSc2ncccc2)CC(Nc2cc(c(cc2)C)C)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)Nc1ccc(c(c1)C)C)CSc1ccccn1
• InChI: InChI=1S/C20H25N3OS/c1-15-8-9-17(12-16(15)2)22-18-6-5-11-23(13-18)20(24)14-25-19-7-3-4-10-21-19/h3-4,7-10,12,18,22H,5-6,11,13-14H2,1-2H3
• InChIKey: PNWVVOSMHTXMFA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 摩尔折射率: 106.3977 cm^3
• 极化性: 40.12879 Å^3
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 18.775906
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.424147
• LogD (pH = 7.4): 3.550352
• Log P: 3.5522132

Provided by Chembridge

• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 2
• 质子供体: 1
• Log P: 4.01
• LOG S: -5.37