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

• ChemBase编号: 748154
• 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(N(Cc2ccccc2)C)CCC1
• Canonical SMILES: CN(C1CCCN(C1)C(=O)CSc1ccncc1)Cc1ccccc1
• InChI: InChI=1S/C20H25N3OS/c1-22(14-17-6-3-2-4-7-17)18-8-5-13-23(15-18)20(24)16-25-19-9-11-21-12-10-19/h2-4,6-7,9-12,18H,5,8,13-16H2,1H3
• InChIKey: JTGRBUFLAKFWSU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.832516
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.75708246
• LogD (pH = 7.4): 1.0355166
• Log P: 2.3995316
• 摩尔折射率: 104.3507 cm^3
• 极化性: 40.65883 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.22
• LOG S: -1.91
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 6