1-({1-[(3,4-difluorophenyl)methyl]-3-hydroxy-2-oxopiperidin-3-yl}methyl)-1,4-diazepan-5-one

• ChemBase编号: 415907
• 分子式: C18H23F2N3O3
• 平均质量: 367.3903264
• 单一同位素质量: 367.17074805
• SMILES: C1(C(=O)N(Cc2cc(c(cc2)F)F)CCC1)(CN1CCC(=O)NCC1)O
• Canonical SMILES: O=C1NCCN(CC1)CC1(O)CCCN(C1=O)Cc1ccc(c(c1)F)F
• InChI: InChI=1S/C18H23F2N3O3/c19-14-3-2-13(10-15(14)20)11-23-7-1-5-18(26,17(23)25)12-22-8-4-16(24)21-6-9-22/h2-3,10,26H,1,4-9,11-12H2,(H,21,24)
• InChIKey: VVYKIVZBEBMKKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({1-[(3,4-difluorophenyl)methyl]-3-hydroxy-2-oxopiperidin-3-yl}methyl)-1,4-diazepan-5-one
• IUPAC传统名: 1-({1-[(3,4-difluorophenyl)methyl]-3-hydroxy-2-oxopiperidin-3-yl}methyl)-1,4-diazepan-5-one
• 别名: 1-{[1-(3,4-difluorobenzyl)-3-hydroxy-2-oxopiperidin-3-yl]methyl}-1,4-diazepan-5-one

理论计算性质

JChem

• Acid pKa: 12.434084
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.71084
• LogD (pH = 7.4): -0.9928715
• Log P: 0.2822535
• 摩尔折射率: 91.8109 cm^3
• 极化性: 34.99748 Å^3
• 极化表面积: 72.88 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: 2
• Log P: -0.43
• LOG S: -2.82
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 4