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

• ChemBase编号: 652463
• 分子式: C20H28F2N2O2
• 平均质量: 366.4453264
• 单一同位素质量: 366.21188459
• SMILES: C1(=O)N(Cc2c(c(F)ccc2)F)CCCC1(O)CNCC1CCCCC1
• Canonical SMILES: O=C1N(CCCC1(O)CNCC1CCCCC1)Cc1cccc(c1F)F
• InChI: InChI=1S/C20H28F2N2O2/c21-17-9-4-8-16(18(17)22)13-24-11-5-10-20(26,19(24)25)14-23-12-15-6-2-1-3-7-15/h4,8-9,15,23,26H,1-3,5-7,10-14H2
• InChIKey: NELVXWDGRKXDRA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.464469
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.14627409
• LogD (pH = 7.4): 0.7712656
• Log P: 3.0532842
• 摩尔折射率: 96.7273 cm^3
• 极化性: 37.362064 Å^3
• 极化表面积: 52.57 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: 3
• 质子供体: 2
• Log P: 3.95
• LOG S: -4.47
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 6