1-(1-{[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}piperidin-4-yl)-1,4-diazepan-5-one

• ChemBase编号: 424448
• 分子式: C20H27N5O3
• 平均质量: 385.46008
• 单一同位素质量: 385.21138975
• SMILES: n1c(onc1COc1ccccc1)CN1CCC(N2CCC(=O)NCC2)CC1
• Canonical SMILES: O=C1NCCN(CC1)C1CCN(CC1)Cc1onc(n1)COc1ccccc1
• InChI: InChI=1S/C20H27N5O3/c26-19-8-12-25(13-9-21-19)16-6-10-24(11-7-16)14-20-22-18(23-28-20)15-27-17-4-2-1-3-5-17/h1-5,16H,6-15H2,(H,21,26)
• InChIKey: ZSXXTRJZLHKPHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-{[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}piperidin-4-yl)-1,4-diazepan-5-one
• IUPAC传统名: 1-(1-{[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}piperidin-4-yl)-1,4-diazepan-5-one
• 别名: 1-(1-{[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-4-piperidinyl)-1,4-diazepan-5-one

理论计算性质

JChem

• Acid pKa: 14.135211
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.5823104
• LogD (pH = 7.4): -0.91907966
• Log P: 0.911414
• 摩尔折射率: 106.1153 cm^3
• 极化性: 40.62812 Å^3
• 极化表面积: 83.73 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: 7
• 质子供体: 1
• Log P: 0.28
• LOG S: -0.26
• 极化表面积: 83.73 Å^2
• 可自由旋转的化学键: 6