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

• ChemBase编号: 420053
• 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)CNCc1cnccc1
• Canonical SMILES: O=C1N(CCCC1(O)CNCc1cccnc1)Cc1ccc(c(c1)F)F
• InChI: InChI=1S/C19H21F2N3O2/c20-16-5-4-14(9-17(16)21)12-24-8-2-6-19(26,18(24)25)13-23-11-15-3-1-7-22-10-15/h1,3-5,7,9-10,23,26H,2,6,8,11-13H2
• InChIKey: JCNDAAPCSDSERA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.450093
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.2422986
• LogD (pH = 7.4): 0.47199932
• Log P: 1.4458017
• 摩尔折射率: 93.438 cm^3
• 极化性: 35.752758 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: -3.65
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 6