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

• ChemBase编号: 640276
• 分子式: C19H23ClN4O2
• 平均质量: 374.86452
• 单一同位素质量: 374.15095368
• SMILES: n1c(noc1CN1CCC(CN2C(=O)CCC2)CC1)c1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)c1noc(n1)CN1CCC(CC1)CN1CCCC1=O
• InChI: InChI=1S/C19H23ClN4O2/c20-16-4-1-3-15(11-16)19-21-17(26-22-19)13-23-9-6-14(7-10-23)12-24-8-2-5-18(24)25/h1,3-4,11,14H,2,5-10,12-13H2
• InChIKey: NZJWUNONIPGWKV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.99052846
• LogD (pH = 7.4): 2.524632
• Log P: 2.7681057
• 摩尔折射率: 112.1953 cm^3
• 极化性: 39.13128 Å^3
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.23
• LOG S: -2.02
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 5