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

• ChemBase编号: 446302
• 分子式: C30H34N2O4
• 平均质量: 486.60196
• 单一同位素质量: 486.25185758
• SMILES: N1(C(=O)CCC2(NC(=O)CC2)Cc2cc3c(cc2)cccc3)CCC(CC1)Oc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)OC1CCN(CC1)C(=O)CCC1(CCC(=O)N1)Cc1ccc2c(c1)cccc2
• InChI: InChI=1S/C30H34N2O4/c1-35-25-8-10-26(11-9-25)36-27-14-18-32(19-15-27)29(34)13-17-30(16-12-28(33)31-30)21-22-6-7-23-4-2-3-5-24(23)20-22/h2-11,20,27H,12-19,21H2,1H3,(H,31,33)
• InChIKey: PFPAXJHCBKVDDZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.408796
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.5451438
• LogD (pH = 7.4): 3.5451443
• Log P: 3.5451443
• 摩尔折射率: 139.2375 cm^3
• 极化性: 55.52802 Å^3
• 极化表面积: 67.87 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: 4
• 质子供体: 1
• Log P: 3.85
• LOG S: -4.55
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 7