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

• ChemBase编号: 495304
• 分子式: C19H27F2N3O3
• 平均质量: 383.4327864
• 单一同位素质量: 383.20204818
• SMILES: C1(=O)N(Cc2cc(c(cc2)F)F)CCCC1(O)CNCCN1CCOCC1
• Canonical SMILES: O=C1N(CCCC1(O)CNCCN1CCOCC1)Cc1ccc(c(c1)F)F
• InChI: InChI=1S/C19H27F2N3O3/c20-16-3-2-15(12-17(16)21)13-24-6-1-4-19(26,18(24)25)14-22-5-7-23-8-10-27-11-9-23/h2-3,12,22,26H,1,4-11,13-14H2
• InChIKey: KXEFFVJWAOMMAN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.45258
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.3284166
• LogD (pH = 7.4): -0.8387158
• Log P: 0.7391451
• 摩尔折射率: 98.0759 cm^3
• 极化性: 37.79574 Å^3
• 极化表面积: 65.04 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: 5
• 质子供体: 2
• Log P: 0.05
• LOG S: -3.35
• 极化表面积: 65.04 Å^2
• 可自由旋转的化学键: 7