1-[(2,3-difluorophenyl)methyl]-3-hydroxy-3-[(4-methyl-1,4-diazepan-1-yl)methyl]piperidin-2-one

• ChemBase编号: 474248
• 分子式: C19H27F2N3O2
• 平均质量: 367.4333864
• 单一同位素质量: 367.20713356
• SMILES: C1(C(=O)N(Cc2c(c(F)ccc2)F)CCC1)(CN1CCN(CCC1)C)O
• Canonical SMILES: CN1CCCN(CC1)CC1(O)CCCN(C1=O)Cc1cccc(c1F)F
• InChI: InChI=1S/C19H27F2N3O2/c1-22-8-4-9-23(12-11-22)14-19(26)7-3-10-24(18(19)25)13-15-5-2-6-16(20)17(15)21/h2,5-6,26H,3-4,7-14H2,1H3
• InChIKey: IRHYVMKGKPDCFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2,3-difluorophenyl)methyl]-3-hydroxy-3-[(4-methyl-1,4-diazepan-1-yl)methyl]piperidin-2-one
• IUPAC传统名: 1-[(2,3-difluorophenyl)methyl]-3-hydroxy-3-[(4-methyl-1,4-diazepan-1-yl)methyl]piperidin-2-one
• 别名: 1-(2,3-difluorobenzyl)-3-hydroxy-3-[(4-methyl-1,4-diazepan-1-yl)methyl]-2-piperidinone

理论计算性质

JChem

• Acid pKa: 12.4475355
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.3255959
• LogD (pH = 7.4): -0.83883965
• Log P: 1.2291282
• 摩尔折射率: 97.1925 cm^3
• 极化性: 37.060547 Å^3
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.4
• LOG S: -1.37
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 4