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

• ChemBase编号: 795119
• 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)CNCc1ccncc1
• Canonical SMILES: Fc1c(cccc1F)CN1CCCC(C1=O)(O)CNCc1ccncc1
• InChI: InChI=1S/C19H21F2N3O2/c20-16-4-1-3-15(17(16)21)12-24-10-2-7-19(26,18(24)25)13-23-11-14-5-8-22-9-6-14/h1,3-6,8-9,23,26H,2,7,10-13H2
• InChIKey: WTQAFQZOPKROJZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.450201
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.3054982
• LogD (pH = 7.4): 0.38984123
• Log P: 1.4458017
• 摩尔折射率: 93.438 cm^3
• 极化性: 35.752373 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: -3.54
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 6