1-{2-[1-(2-methoxy-6-methylbenzoyl)piperidin-4-yl]ethyl}pyrrolidin-2-one

• ChemBase编号: 605755
• 分子式: C20H28N2O3
• 平均质量: 344.44792
• 单一同位素质量: 344.20999277
• SMILES: C(=O)(c1c(OC)cccc1C)N1CCC(CCN2C(=O)CCC2)CC1
• Canonical SMILES: COc1cccc(c1C(=O)N1CCC(CC1)CCN1CCCC1=O)C
• InChI: InChI=1S/C20H28N2O3/c1-15-5-3-6-17(25-2)19(15)20(24)22-13-9-16(10-14-22)8-12-21-11-4-7-18(21)23/h3,5-6,16H,4,7-14H2,1-2H3
• InChIKey: IMFUSZSNLGGFEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[1-(2-methoxy-6-methylbenzoyl)piperidin-4-yl]ethyl}pyrrolidin-2-one
• IUPAC传统名: 1-{2-[1-(2-methoxy-6-methylbenzoyl)piperidin-4-yl]ethyl}pyrrolidin-2-one
• 别名: 1-{2-[1-(2-methoxy-6-methylbenzoyl)-4-piperidinyl]ethyl}-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9349073
• LogD (pH = 7.4): 1.9349074
• Log P: 1.9349074
• 摩尔折射率: 98.5478 cm^3
• 极化性: 37.45785 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: 1.51
• LOG S: -3.0
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5