5-(furan-2-ylmethyl)-5-{3-[4-(4-methoxyphenoxy)piperidin-1-yl]-3-oxopropyl}pyrrolidin-2-one

• ChemBase编号: 392302
• 分子式: C24H30N2O5
• 平均质量: 426.5054
• 单一同位素质量: 426.21547207
• SMILES: N1(C(=O)CCC2(NC(=O)CC2)Cc2occc2)CCC(CC1)Oc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)OC1CCN(CC1)C(=O)CCC1(CCC(=O)N1)Cc1ccco1
• InChI: InChI=1S/C24H30N2O5/c1-29-18-4-6-19(7-5-18)31-20-10-14-26(15-11-20)23(28)9-13-24(12-8-22(27)25-24)17-21-3-2-16-30-21/h2-7,16,20H,8-15,17H2,1H3,(H,25,27)
• InChIKey: JZJVGKUWTGAYTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(furan-2-ylmethyl)-5-{3-[4-(4-methoxyphenoxy)piperidin-1-yl]-3-oxopropyl}pyrrolidin-2-one
• IUPAC传统名: 5-(furan-2-ylmethyl)-5-{3-[4-(4-methoxyphenoxy)piperidin-1-yl]-3-oxopropyl}pyrrolidin-2-one
• 别名: 5-(2-furylmethyl)-5-{3-[4-(4-methoxyphenoxy)-1-piperidinyl]-3-oxopropyl}-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 13.794681
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3872122
• LogD (pH = 7.4): 1.3872125
• Log P: 1.3872128
• 摩尔折射率: 115.2886 cm^3
• 极化性: 44.90475 Å^3
• 极化表面积: 81.01 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.85
• LOG S: -2.52
• 极化表面积: 81.01 Å^2
• 可自由旋转的化学键: 7