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

• ChemBase编号: 325477
• 分子式: C22H30N4O3
• 平均质量: 398.4986
• 单一同位素质量: 398.23179084
• SMILES: n1c(C2CN(C(=O)CC2)Cc2cc(OC)ccc2)onc1CC1CCN(CC1)C
• Canonical SMILES: COc1cccc(c1)CN1CC(CCC1=O)c1onc(n1)CC1CCN(CC1)C
• InChI: InChI=1S/C22H30N4O3/c1-25-10-8-16(9-11-25)13-20-23-22(29-24-20)18-6-7-21(27)26(15-18)14-17-4-3-5-19(12-17)28-2/h3-5,12,16,18H,6-11,13-15H2,1-2H3
• InChIKey: MUKDBUNBXHWHEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-methoxyphenyl)methyl]-5-{3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl}piperidin-2-one
• IUPAC传统名: 1-[(3-methoxyphenyl)methyl]-5-{3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl}piperidin-2-one
• 别名: 1-(3-methoxybenzyl)-5-{3-[(1-methyl-4-piperidinyl)methyl]-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): -0.82053584
• LogD (pH = 7.4): 0.8889362
• Log P: 2.348269
• 摩尔折射率: 112.3142 cm^3
• 极化性: 42.694817 Å^3
• 极化表面积: 71.7 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: 6
• 质子供体: 0
• Log P: 1.87
• LOG S: -3.7
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 6