1-{1-[2-(2-methoxy-4-methylphenoxy)ethyl]piperidin-3-yl}pyrrolidin-2-one

• ChemBase编号: 739986
• 分子式: C19H28N2O3
• 平均质量: 332.43722
• 单一同位素质量: 332.20999277
• SMILES: N1(C(=O)CCC1)C1CN(CCOc2c(cc(cc2)C)OC)CCC1
• Canonical SMILES: COc1cc(C)ccc1OCCN1CCCC(C1)N1CCCC1=O
• InChI: InChI=1S/C19H28N2O3/c1-15-7-8-17(18(13-15)23-2)24-12-11-20-9-3-5-16(14-20)21-10-4-6-19(21)22/h7-8,13,16H,3-6,9-12,14H2,1-2H3
• InChIKey: YZPPHGOFPHRHHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[2-(2-methoxy-4-methylphenoxy)ethyl]piperidin-3-yl}pyrrolidin-2-one
• IUPAC传统名: 1-{1-[2-(2-methoxy-4-methylphenoxy)ethyl]piperidin-3-yl}pyrrolidin-2-one
• 别名: 1-{1-[2-(2-methoxy-4-methylphenoxy)ethyl]piperidin-3-yl}pyrrolidin-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.21334212
• LogD (pH = 7.4): 1.5313226
• Log P: 2.1280756
• 摩尔折射率: 94.4415 cm^3
• 极化性: 36.822655 Å^3
• 极化表面积: 42.01 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: 0
• Log P: 2.34
• LOG S: -3.62
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 6