5-benzyl-5-{3-[4-(hydroxydiphenylmethyl)piperidin-1-yl]-3-oxopropyl}pyrrolidin-2-one

• ChemBase编号: 568360
• 分子式: C32H36N2O3
• 平均质量: 496.63984
• 单一同位素质量: 496.27259302
• SMILES: N1(C(=O)CCC2(NC(=O)CC2)Cc2ccccc2)CCC(C(c2ccccc2)(c2ccccc2)O)CC1
• Canonical SMILES: O=C1CCC(N1)(CCC(=O)N1CCC(CC1)C(c1ccccc1)(c1ccccc1)O)Cc1ccccc1
• InChI: InChI=1S/C32H36N2O3/c35-29-16-20-31(33-29,24-25-10-4-1-5-11-25)21-17-30(36)34-22-18-28(19-23-34)32(37,26-12-6-2-7-13-26)27-14-8-3-9-15-27/h1-15,28,37H,16-24H2,(H,33,35)
• InChIKey: HOSMHEWRKOMBCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-benzyl-5-{3-[4-(hydroxydiphenylmethyl)piperidin-1-yl]-3-oxopropyl}pyrrolidin-2-one
• IUPAC传统名: 5-benzyl-5-{3-[4-(hydroxydiphenylmethyl)piperidin-1-yl]-3-oxopropyl}pyrrolidin-2-one
• 别名: 5-benzyl-5-(3-{4-[hydroxy(diphenyl)methyl]-1-piperidinyl}-3-oxopropyl)-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 13.180343
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.1335497
• LogD (pH = 7.4): 4.1335497
• Log P: 4.13355
• 摩尔折射率: 145.8682 cm^3
• 极化性: 56.881844 Å^3
• 极化表面积: 69.64 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: 3
• 质子供体: 2
• Log P: 3.46
• LOG S: -4.8
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 8