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

• ChemBase编号: 536317
• 分子式: C19H27F2N3O2
• 平均质量: 367.4333864
• 单一同位素质量: 367.20713356
• SMILES: C1(=O)N(Cc2cc(c(cc2)F)F)CCCC1(O)CNCCN1CCCC1
• Canonical SMILES: O=C1N(CCCC1(O)CNCCN1CCCC1)Cc1ccc(c(c1)F)F
• InChI: InChI=1S/C19H27F2N3O2/c20-16-5-4-15(12-17(16)21)13-24-10-3-6-19(26,18(24)25)14-22-7-11-23-8-1-2-9-23/h4-5,12,22,26H,1-3,6-11,13-14H2
• InChIKey: MQDKQERLQATKDT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.4526415
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.7587872
• LogD (pH = 7.4): -0.40482506
• Log P: 1.363443
• 摩尔折射率: 96.5424 cm^3
• 极化性: 37.060688 Å^3
• 极化表面积: 55.81 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: 1.14
• LOG S: -2.85
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 7