1-[(3,4-difluorophenyl)methyl]-3-hydroxy-3-({[(5-methylthiophen-2-yl)methyl]amino}methyl)piperidin-2-one

• ChemBase编号: 656562
• 分子式: C19H22F2N2O2S
• 平均质量: 380.4519864
• 单一同位素质量: 380.13700539
• SMILES: C1(=O)N(Cc2cc(c(cc2)F)F)CCCC1(O)CNCc1sc(cc1)C
• Canonical SMILES: Cc1ccc(s1)CNCC1(O)CCCN(C1=O)Cc1ccc(c(c1)F)F
• InChI: InChI=1S/C19H22F2N2O2S/c1-13-3-5-15(26-13)10-22-12-19(25)7-2-8-23(18(19)24)11-14-4-6-16(20)17(21)9-14/h3-6,9,22,25H,2,7-8,10-12H2,1H3
• InChIKey: IAKMVJWVDOBNCG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3,4-difluorophenyl)methyl]-3-hydroxy-3-({[(5-methylthiophen-2-yl)methyl]amino}methyl)piperidin-2-one
• IUPAC传统名: 1-[(3,4-difluorophenyl)methyl]-3-hydroxy-3-({[(5-methylthiophen-2-yl)methyl]amino}methyl)piperidin-2-one
• 别名: 1-(3,4-difluorobenzyl)-3-hydroxy-3-({[(5-methyl-2-thienyl)methyl]amino}methyl)-2-piperidinone

理论计算性质

JChem

• Acid pKa: 12.450268
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.43993613
• LogD (pH = 7.4): 2.1226912
• Log P: 3.2222164
• 摩尔折射率: 97.5411 cm^3
• 极化性: 37.096703 Å^3
• 极化表面积: 52.57 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: 2
• Log P: 3.36
• LOG S: -4.89
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 6