1-{4-[3-(4-methylphenoxymethyl)piperidin-1-yl]-4-oxobutyl}pyrrolidin-2-one

• ChemBase编号: 521924
• 分子式: C21H30N2O3
• 平均质量: 358.4745
• 单一同位素质量: 358.22564283
• SMILES: N1(C(=O)CCCN2C(=O)CCC2)CC(COc2ccc(cc2)C)CCC1
• Canonical SMILES: Cc1ccc(cc1)OCC1CCCN(C1)C(=O)CCCN1CCCC1=O
• InChI: InChI=1S/C21H30N2O3/c1-17-8-10-19(11-9-17)26-16-18-5-2-14-23(15-18)21(25)7-4-13-22-12-3-6-20(22)24/h8-11,18H,2-7,12-16H2,1H3
• InChIKey: BTEVNLMWIGIJPK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9559233
• LogD (pH = 7.4): 1.9559236
• Log P: 1.9559236
• 摩尔折射率: 102.0538 cm^3
• 极化性: 39.5116 Å^3
• 极化表面积: 49.85 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: 3
• 质子供体: 0
• Log P: 2.63
• LOG S: -4.06
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 7