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

• ChemBase编号: 726537
• 分子式: C20H25N3OS
• 平均质量: 355.497
• 单一同位素质量: 355.17183344
• SMILES: N1(C(=O)CSc2ccncc2)CC(Nc2cc(c(cc2)C)C)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)Nc1ccc(c(c1)C)C)CSc1ccncc1
• InChI: InChI=1S/C20H25N3OS/c1-15-5-6-17(12-16(15)2)22-18-4-3-11-23(13-18)20(24)14-25-19-7-9-21-10-8-19/h5-10,12,18,22H,3-4,11,13-14H2,1-2H3
• InChIKey: UCIQGLBEOBLOLD-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-4-ylsulfanyl)ethan-1-one
• IUPAC传统名: 1-{3-[(3,4-dimethylphenyl)amino]piperidin-1-yl}-2-(pyridin-4-ylsulfanyl)ethanone
• 别名: N-(3,4-dimethylphenyl)-1-[(4-pyridinylthio)acetyl]-3-piperidinamine

理论计算性质

JChem

• Acid pKa: 18.832474
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7293334
• LogD (pH = 7.4): 2.9544199
• Log P: 2.9577558
• 摩尔折射率: 106.0842 cm^3
• 极化性: 40.112816 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

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.62
• LOG S: -4.78
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 5