N-(3,4-dimethylphenyl)-1-[2-(methylsulfanyl)pyridine-3-carbonyl]piperidin-3-amine

• ChemBase编号: 758208
• 分子式: C20H25N3OS
• 平均质量: 355.497
• 单一同位素质量: 355.17183344
• SMILES: C(=O)(N1CC(Nc2cc(c(cc2)C)C)CCC1)c1c(nccc1)SC
• Canonical SMILES: CSc1ncccc1C(=O)N1CCCC(C1)Nc1ccc(c(c1)C)C
• InChI: InChI=1S/C20H25N3OS/c1-14-8-9-16(12-15(14)2)22-17-6-5-11-23(13-17)20(24)18-7-4-10-21-19(18)25-3/h4,7-10,12,17,22H,5-6,11,13H2,1-3H3
• InChIKey: DPISPLDZLYYNTM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-dimethylphenyl)-1-[2-(methylsulfanyl)pyridine-3-carbonyl]piperidin-3-amine
• IUPAC传统名: N-(3,4-dimethylphenyl)-1-[2-(methylsulfanyl)pyridine-3-carbonyl]piperidin-3-amine
• 别名: N-(3,4-dimethylphenyl)-1-{[2-(methylthio)-3-pyridinyl]carbonyl}-3-piperidinamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.8932955
• LogD (pH = 7.4): 4.040899
• Log P: 4.0431466
• 摩尔折射率: 107.4217 cm^3
• 极化性: 39.91264 Å^3
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 4.0
• LOG S: -5.67
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 3