1-[(2-methoxyphenyl)methyl]-6-oxo-N-{[4-(2-oxopyrrolidin-1-yl)phenyl]methyl}piperidine-3-carboxamide

• ChemBase编号: 418791
• 分子式: C25H29N3O4
• 平均质量: 435.51546
• 单一同位素质量: 435.21580642
• SMILES: N1(C(=O)CCC(C(=O)NCc2ccc(N3C(=O)CCC3)cc2)C1)Cc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1CN1CC(CCC1=O)C(=O)NCc1ccc(cc1)N1CCCC1=O
• InChI: InChI=1S/C25H29N3O4/c1-32-22-6-3-2-5-19(22)16-27-17-20(10-13-23(27)29)25(31)26-15-18-8-11-21(12-9-18)28-14-4-7-24(28)30/h2-3,5-6,8-9,11-12,20H,4,7,10,13-17H2,1H3,(H,26,31)
• InChIKey: PKTYAIKJBMMFPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-methoxyphenyl)methyl]-6-oxo-N-{[4-(2-oxopyrrolidin-1-yl)phenyl]methyl}piperidine-3-carboxamide
• IUPAC传统名: 1-[(2-methoxyphenyl)methyl]-6-oxo-N-{[4-(2-oxopyrrolidin-1-yl)phenyl]methyl}piperidine-3-carboxamide
• 别名: 1-(2-methoxybenzyl)-6-oxo-N-[4-(2-oxo-1-pyrrolidinyl)benzyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.292364
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5040752
• LogD (pH = 7.4): 1.5040752
• Log P: 1.5040752
• 摩尔折射率: 121.123 cm^3
• 极化性: 46.69467 Å^3
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.31
• LOG S: -4.27
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 6