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

• ChemBase编号: 543246
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: n1c(onc1COc1ccccc1)CN1CC(CN2C(=O)CCC2)CCC1
• Canonical SMILES: O=C1CCCN1CC1CCCN(C1)Cc1onc(n1)COc1ccccc1
• InChI: InChI=1S/C20H26N4O3/c25-20-9-5-11-24(20)13-16-6-4-10-23(12-16)14-19-21-18(22-27-19)15-26-17-7-2-1-3-8-17/h1-3,7-8,16H,4-6,9-15H2
• InChIKey: PFFWROFCJVWDGM-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-3-yl)methyl]pyrrolidin-2-one
• IUPAC传统名: 1-[(1-{[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}piperidin-3-yl)methyl]pyrrolidin-2-one
• 别名: 1-[(1-{[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-3-piperidinyl)methyl]-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.6009601
• LogD (pH = 7.4): 1.8021516
• Log P: 1.8940351
• 摩尔折射率: 102.4671 cm^3
• 极化性: 39.09901 Å^3
• 极化表面积: 71.7 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: 6
• 质子供体: 0
• Log P: 1.11
• LOG S: -1.05
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 7