1-{1-[3-(3-methoxyphenyl)propanoyl]piperidin-3-yl}pyrrolidin-2-one

• ChemBase编号: 370801
• 分子式: C19H26N2O3
• 平均质量: 330.42134
• 单一同位素质量: 330.1943427
• SMILES: N1(C(=O)CCC1)C1CN(C(=O)CCc2cc(OC)ccc2)CCC1
• Canonical SMILES: COc1cccc(c1)CCC(=O)N1CCCC(C1)N1CCCC1=O
• InChI: InChI=1S/C19H26N2O3/c1-24-17-7-2-5-15(13-17)9-10-18(22)20-11-3-6-16(14-20)21-12-4-8-19(21)23/h2,5,7,13,16H,3-4,6,8-12,14H2,1H3
• InChIKey: HYUCWAXKAJPTLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[3-(3-methoxyphenyl)propanoyl]piperidin-3-yl}pyrrolidin-2-one
• IUPAC传统名: 1-{1-[3-(3-methoxyphenyl)propanoyl]piperidin-3-yl}pyrrolidin-2-one
• 别名: 1-{1-[3-(3-methoxyphenyl)propanoyl]piperidin-3-yl}pyrrolidin-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4764072
• LogD (pH = 7.4): 1.4764074
• Log P: 1.4764074
• 摩尔折射率: 92.4422 cm^3
• 极化性: 35.906696 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: 1.62
• LOG S: -2.99
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5