1-{3-[methyl(2-phenylethyl)amino]piperidin-1-yl}-2-(pyrimidin-2-ylsulfanyl)ethan-1-one

• ChemBase编号: 481010
• 分子式: C20H26N4OS
• 平均质量: 370.51164
• 单一同位素质量: 370.18273247
• SMILES: N1(C(=O)CSc2ncccn2)CC(N(CCc2ccccc2)C)CCC1
• Canonical SMILES: CN(C1CCCN(C1)C(=O)CSc1ncccn1)CCc1ccccc1
• InChI: InChI=1S/C20H26N4OS/c1-23(14-10-17-7-3-2-4-8-17)18-9-5-13-24(15-18)19(25)16-26-20-21-11-6-12-22-20/h2-4,6-8,11-12,18H,5,9-10,13-16H2,1H3
• InChIKey: AEHCREPFHQUBLJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.717735
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.52765006
• LogD (pH = 7.4): 1.0768266
• Log P: 2.661141
• 摩尔折射率: 107.8729 cm^3
• 极化性: 41.55878 Å^3
• 极化表面积: 49.33 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: 0
• Log P: 2.96
• LOG S: -2.85
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 7