1-[(3,4-difluorophenyl)methyl]-3-({[2-(furan-2-yl)ethyl]amino}methyl)-3-hydroxypiperidin-2-one

• ChemBase编号: 846062
• 分子式: C19H22F2N2O3
• 平均质量: 364.3863864
• 单一同位素质量: 364.15984901
• SMILES: C1(=O)N(Cc2cc(c(cc2)F)F)CCCC1(O)CNCCc1occc1
• Canonical SMILES: O=C1N(CCCC1(O)CNCCc1ccco1)Cc1ccc(c(c1)F)F
• InChI: InChI=1S/C19H22F2N2O3/c20-16-5-4-14(11-17(16)21)12-23-9-2-7-19(25,18(23)24)13-22-8-6-15-3-1-10-26-15/h1,3-5,10-11,22,25H,2,6-9,12-13H2
• InChIKey: RQYUOQZXDKEUDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3,4-difluorophenyl)methyl]-3-({[2-(furan-2-yl)ethyl]amino}methyl)-3-hydroxypiperidin-2-one
• IUPAC传统名: 1-[(3,4-difluorophenyl)methyl]-3-({[2-(furan-2-yl)ethyl]amino}methyl)-3-hydroxypiperidin-2-one
• 别名: 1-(3,4-difluorobenzyl)-3-({[2-(2-furyl)ethyl]amino}methyl)-3-hydroxypiperidin-2-one

理论计算性质

JChem

• Acid pKa: 12.451575
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.1577113
• LogD (pH = 7.4): 0.42741984
• Log P: 1.7836806
• 摩尔折射率: 92.8512 cm^3
• 极化性: 35.32776 Å^3
• 极化表面积: 65.71 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: 2
• Log P: 1.48
• LOG S: -3.12
• 极化表面积: 65.71 Å^2
• 可自由旋转的化学键: 7