1-[(1-benzyl-4-phenylpiperidin-4-yl)methyl]-5-oxopyrrolidine-3-carboxylic acid

• ChemBase编号: 490762
• 分子式: C24H28N2O3
• 平均质量: 392.49072
• 单一同位素质量: 392.20999277
• SMILES: N1(C(=O)CC(C1)C(=O)O)CC1(CCN(Cc2ccccc2)CC1)c1ccccc1
• Canonical SMILES: OC(=O)C1CC(=O)N(C1)CC1(CCN(CC1)Cc1ccccc1)c1ccccc1
• InChI: InChI=1S/C24H28N2O3/c27-22-15-20(23(28)29)17-26(22)18-24(21-9-5-2-6-10-21)11-13-25(14-12-24)16-19-7-3-1-4-8-19/h1-10,20H,11-18H2,(H,28,29)
• InChIKey: KIQJSAYPIVDCER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-benzyl-4-phenylpiperidin-4-yl)methyl]-5-oxopyrrolidine-3-carboxylic acid
• IUPAC传统名: 1-[(1-benzyl-4-phenylpiperidin-4-yl)methyl]-5-oxopyrrolidine-3-carboxylic acid
• 别名: 1-[(1-benzyl-4-phenylpiperidin-4-yl)methyl]-5-oxopyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.052601
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.0047982596
• LogD (pH = 7.4): 0.010565214
• Log P: 0.014383077
• 摩尔折射率: 112.6153 cm^3
• 极化性: 43.805557 Å^3
• 极化表面积: 60.85 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: 1
• Log P: 1.47
• LOG S: -3.32
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 6