1-[(4-chlorophenyl)methyl]-5-[3-(morpholin-4-ylmethyl)-1,2,4-oxadiazol-5-yl]piperidin-2-one

• ChemBase编号: 752032
• 分子式: C19H23ClN4O3
• 平均质量: 390.86392
• 单一同位素质量: 390.1458683
• SMILES: n1c(C2CN(C(=O)CC2)Cc2ccc(Cl)cc2)onc1CN1CCOCC1
• Canonical SMILES: Clc1ccc(cc1)CN1CC(CCC1=O)c1onc(n1)CN1CCOCC1
• InChI: InChI=1S/C19H23ClN4O3/c20-16-4-1-14(2-5-16)11-24-12-15(3-6-18(24)25)19-21-17(22-27-19)13-23-7-9-26-10-8-23/h1-2,4-5,15H,3,6-13H2
• InChIKey: KIYYRPWCPNSXHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-chlorophenyl)methyl]-5-[3-(morpholin-4-ylmethyl)-1,2,4-oxadiazol-5-yl]piperidin-2-one
• IUPAC传统名: 1-[(4-chlorophenyl)methyl]-5-[3-(morpholin-4-ylmethyl)-1,2,4-oxadiazol-5-yl]piperidin-2-one
• 别名: 1-(4-chlorobenzyl)-5-[3-(4-morpholinylmethyl)-1,2,4-oxadiazol-5-yl]-2-piperidinone

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.0766573
• LogD (pH = 7.4): 2.0904408
• Log P: 2.0906196
• 摩尔折射率: 102.8579 cm^3
• 极化性: 39.18153 Å^3
• 极化表面积: 71.7 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: 6
• 质子供体: 0
• Log P: 1.61
• LOG S: -3.42
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 5