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

• ChemBase编号: 784786
• 分子式: C19H21F2N3O2
• 平均质量: 361.3857464
• 单一同位素质量: 361.16018337
• SMILES: C1(=O)N(Cc2c(c(F)ccc2)F)CCCC1(O)CNCc1ncccc1
• Canonical SMILES: Fc1c(cccc1F)CN1CCCC(C1=O)(O)CNCc1ccccn1
• InChI: InChI=1S/C19H21F2N3O2/c20-16-7-3-5-14(17(16)21)12-24-10-4-8-19(26,18(24)25)13-22-11-15-6-1-2-9-23-15/h1-3,5-7,9,22,26H,4,8,10-13H2
• InChIKey: NBOJCZFVRQEFDP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.449498
• 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: 35.75341 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: -3.7
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 6