1-[3-(naphthalene-2-carbonyl)piperidin-1-yl]-2-(pyridin-2-ylsulfanyl)ethan-1-one

• ChemBase编号: 325633
• 分子式: C23H22N2O2S
• 平均质量: 390.49798
• 单一同位素质量: 390.14019895
• SMILES: N1(C(=O)CSc2ncccc2)CC(C(=O)c2cc3c(cc2)cccc3)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)C(=O)c1ccc2c(c1)cccc2)CSc1ccccn1
• InChI: InChI=1S/C23H22N2O2S/c26-22(16-28-21-9-3-4-12-24-21)25-13-5-8-20(15-25)23(27)19-11-10-17-6-1-2-7-18(17)14-19/h1-4,6-7,9-12,14,20H,5,8,13,15-16H2
• InChIKey: BJACPZVZBUVENA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(naphthalene-2-carbonyl)piperidin-1-yl]-2-(pyridin-2-ylsulfanyl)ethan-1-one
• IUPAC传统名: 1-[3-(naphthalene-2-carbonyl)piperidin-1-yl]-2-(pyridin-2-ylsulfanyl)ethanone
• 别名: 2-naphthyl{1-[(2-pyridinylthio)acetyl]-3-piperidinyl}methanone

理论计算性质

JChem

• Acid pKa: 16.31668
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.7551937
• LogD (pH = 7.4): 3.758005
• Log P: 3.758041
• 摩尔折射率: 113.3165 cm^3
• 极化性: 44.881004 Å^3
• 极化表面积: 50.27 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: 3
• 质子供体: 0
• Log P: 4.2
• LOG S: -4.88
• 极化表面积: 50.27 Å^2
• 可自由旋转的化学键: 5