1-[(1-{[5-(4-methoxyphenyl)furan-2-yl]methyl}piperidin-4-yl)methyl]pyrrolidin-2-one

• ChemBase编号: 594683
• 分子式: C22H28N2O3
• 平均质量: 368.46932
• 单一同位素质量: 368.20999277
• SMILES: N1(C(=O)CCC1)CC1CCN(Cc2oc(cc2)c2ccc(cc2)OC)CC1
• Canonical SMILES: COc1ccc(cc1)c1ccc(o1)CN1CCC(CC1)CN1CCCC1=O
• InChI: InChI=1S/C22H28N2O3/c1-26-19-6-4-18(5-7-19)21-9-8-20(27-21)16-23-13-10-17(11-14-23)15-24-12-2-3-22(24)25/h4-9,17H,2-3,10-16H2,1H3
• InChIKey: HTRHIAVVDJAYEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-{[5-(4-methoxyphenyl)furan-2-yl]methyl}piperidin-4-yl)methyl]pyrrolidin-2-one
• IUPAC传统名: 1-[(1-{[5-(4-methoxyphenyl)furan-2-yl]methyl}piperidin-4-yl)methyl]pyrrolidin-2-one
• 别名: 1-[(1-{[5-(4-methoxyphenyl)-2-furyl]methyl}-4-piperidinyl)methyl]-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.67923504
• LogD (pH = 7.4): 1.0343335
• Log P: 2.3257487
• 摩尔折射率: 105.9041 cm^3
• 极化性: 42.19844 Å^3
• 极化表面积: 45.92 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: 4
• 质子供体: 0
• Log P: 2.78
• LOG S: -4.26
• 极化表面积: 45.92 Å^2
• 可自由旋转的化学键: 6