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

• ChemBase编号: 689553
• 分子式: C16H19N3O3
• 平均质量: 301.34036
• 单一同位素质量: 301.14264148
• SMILES: n1c(C2CN(C(=O)CC2)Cc2cc(OC)ccc2)onc1C
• Canonical SMILES: COc1cccc(c1)CN1CC(CCC1=O)c1onc(n1)C
• InChI: InChI=1S/C16H19N3O3/c1-11-17-16(22-18-11)13-6-7-15(20)19(10-13)9-12-4-3-5-14(8-12)21-2/h3-5,8,13H,6-7,9-10H2,1-2H3
• InChIKey: NMEQSHDHIMOEEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-methoxyphenyl)methyl]-5-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-2-one
• IUPAC传统名: 1-[(3-methoxyphenyl)methyl]-5-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-2-one
• 别名: 1-(3-methoxybenzyl)-5-(3-methyl-1,2,4-oxadiazol-5-yl)-2-piperidinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7325752
• LogD (pH = 7.4): 1.7325752
• Log P: 1.7325752
• 摩尔折射率: 82.0128 cm^3
• 极化性: 30.870836 Å^3
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.0
• LOG S: -2.25
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 4