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

• ChemBase编号: 757893
• 分子式: C19H22F2N4O2
• 平均质量: 376.4003864
• 单一同位素质量: 376.1710824
• SMILES: C1(=O)N(Cc2c(c(F)ccc2)F)CCCC1(O)CNCc1c(nccc1)N
• Canonical SMILES: Nc1ncccc1CNCC1(O)CCCN(C1=O)Cc1cccc(c1F)F
• InChI: InChI=1S/C19H22F2N4O2/c20-15-6-1-4-14(16(15)21)11-25-9-3-7-19(27,18(25)26)12-23-10-13-5-2-8-24-17(13)22/h1-2,4-6,8,23,27H,3,7,9-12H2,(H2,22,24)
• InChIKey: HDMTUXJSIWQHBV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.449834
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.406848
• LogD (pH = 7.4): 0.42337862
• Log P: 1.2113333
• 摩尔折射率: 98.4519 cm^3
• 极化性: 36.91421 Å^3
• 极化表面积: 91.48 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: 4
• 质子供体: 3
• Log P: 0.74
• LOG S: -2.58
• 极化表面积: 91.48 Å^2
• 可自由旋转的化学键: 6