1-[3-(4-methoxy-2-methylbenzoyl)piperidin-1-yl]-2-(pyrimidin-2-ylsulfanyl)ethan-1-one

• ChemBase编号: 766728
• 分子式: C20H23N3O3S
• 平均质量: 385.47992
• 单一同位素质量: 385.14601261
• SMILES: N1(C(=O)CSc2ncccn2)CC(C(=O)c2c(cc(cc2)OC)C)CCC1
• Canonical SMILES: COc1ccc(c(c1)C)C(=O)C1CCCN(C1)C(=O)CSc1ncccn1
• InChI: InChI=1S/C20H23N3O3S/c1-14-11-16(26-2)6-7-17(14)19(25)15-5-3-10-23(12-15)18(24)13-27-20-21-8-4-9-22-20/h4,6-9,11,15H,3,5,10,12-13H2,1-2H3
• InChIKey: VZJVVHLUTCEDHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(4-methoxy-2-methylbenzoyl)piperidin-1-yl]-2-(pyrimidin-2-ylsulfanyl)ethan-1-one
• IUPAC传统名: 1-[3-(4-methoxy-2-methylbenzoyl)piperidin-1-yl]-2-(pyrimidin-2-ylsulfanyl)ethanone
• 别名: (4-methoxy-2-methylphenyl){1-[(2-pyrimidinylthio)acetyl]-3-piperidinyl}methanone

理论计算性质

JChem

• Acid pKa: 16.675613
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.5027404
• LogD (pH = 7.4): 2.502804
• Log P: 2.5028048
• 摩尔折射率: 106.8244 cm^3
• 极化性: 40.769054 Å^3
• 极化表面积: 72.39 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: 5
• 质子供体: 0
• Log P: 2.85
• LOG S: -3.29
• 极化表面积: 72.39 Å^2
• 可自由旋转的化学键: 5