1-{3-[3-(4-methylphenoxymethyl)piperidine-1-carbonyl]phenyl}pyrrolidin-2-one

• ChemBase编号: 827499
• 分子式: C24H28N2O3
• 平均质量: 392.49072
• 单一同位素质量: 392.20999277
• SMILES: N1(C(=O)c2cc(N3C(=O)CCC3)ccc2)CC(COc2ccc(cc2)C)CCC1
• Canonical SMILES: Cc1ccc(cc1)OCC1CCCN(C1)C(=O)c1cccc(c1)N1CCCC1=O
• InChI: InChI=1S/C24H28N2O3/c1-18-9-11-22(12-10-18)29-17-19-5-3-13-25(16-19)24(28)20-6-2-7-21(15-20)26-14-4-8-23(26)27/h2,6-7,9-12,15,19H,3-5,8,13-14,16-17H2,1H3
• InChIKey: IQDCXWAHGBUUKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[3-(4-methylphenoxymethyl)piperidine-1-carbonyl]phenyl}pyrrolidin-2-one
• IUPAC传统名: 1-{3-[3-(4-methylphenoxymethyl)piperidine-1-carbonyl]phenyl}pyrrolidin-2-one
• 别名: 1-[3-({3-[(4-methylphenoxy)methyl]-1-piperidinyl}carbonyl)phenyl]-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.2678075
• LogD (pH = 7.4): 3.2678077
• Log P: 3.2678077
• 摩尔折射率: 113.5486 cm^3
• 极化性: 43.347023 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.7
• LOG S: -4.37
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5