1-({2-[2-hydroxy-3-(piperidin-1-yl)propoxy]phenyl}methyl)-1,4-diazepan-5-one

• ChemBase编号: 428169
• 分子式: C20H31N3O3
• 平均质量: 361.47844
• 单一同位素质量: 361.23654187
• SMILES: C1(=O)NCCN(Cc2c(OCC(CN3CCCCC3)O)cccc2)CC1
• Canonical SMILES: OC(CN1CCCCC1)COc1ccccc1CN1CCNC(=O)CC1
• InChI: InChI=1S/C20H31N3O3/c24-18(15-22-10-4-1-5-11-22)16-26-19-7-3-2-6-17(19)14-23-12-8-20(25)21-9-13-23/h2-3,6-7,18,24H,1,4-5,8-16H2,(H,21,25)
• InChIKey: SCKGXDVTEIWLHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({2-[2-hydroxy-3-(piperidin-1-yl)propoxy]phenyl}methyl)-1,4-diazepan-5-one
• IUPAC传统名: 1-({2-[2-hydroxy-3-(piperidin-1-yl)propoxy]phenyl}methyl)-1,4-diazepan-5-one
• 别名: 1-[2-(2-hydroxy-3-piperidin-1-ylpropoxy)benzyl]-1,4-diazepan-5-one

理论计算性质

JChem

• Acid pKa: 13.839841
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.3539667
• LogD (pH = 7.4): -0.96382165
• Log P: 0.95585155
• 摩尔折射率: 102.7214 cm^3
• 极化性: 40.20627 Å^3
• 极化表面积: 65.04 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.97
• LOG S: -2.66
• 极化表面积: 65.04 Å^2
• 可自由旋转的化学键: 7