1-[(3,4-difluorophenyl)methyl]-3-hydroxy-3-{[(pyridin-2-ylmethyl)amino]methyl}piperidin-2-one

• ChemBase编号: 785150
• 分子式: C19H21F2N3O2
• 平均质量: 361.3857464
• 单一同位素质量: 361.16018337
• SMILES: C1(=O)N(Cc2cc(c(cc2)F)F)CCCC1(O)CNCc1ncccc1
• Canonical SMILES: O=C1N(CCCC1(O)CNCc1ccccn1)Cc1ccc(c(c1)F)F
• InChI: InChI=1S/C19H21F2N3O2/c20-16-6-5-14(10-17(16)21)12-24-9-3-7-19(26,18(24)25)13-22-11-15-4-1-2-8-23-15/h1-2,4-6,8,10,22,26H,3,7,9,11-13H2
• InChIKey: RSCVFDHWPVWLTA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.449528
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.5052199
• LogD (pH = 7.4): 1.1412867
• Log P: 1.5272737
• 摩尔折射率: 92.9158 cm^3
• 极化性: 35.753555 Å^3
• 极化表面积: 65.46 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: 2
• Log P: 1.72
• LOG S: -3.82
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 6