1-(2-{1-[2-(2,3,6-trimethylphenoxy)acetyl]piperidin-4-yl}ethyl)pyrrolidin-2-one

• ChemBase编号: 657004
• 分子式: C22H32N2O3
• 平均质量: 372.50108
• 单一同位素质量: 372.24129289
• SMILES: N1(C(=O)COc2c(c(ccc2C)C)C)CCC(CCN2C(=O)CCC2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)CCN1CCCC1=O)COc1c(C)ccc(c1C)C
• InChI: InChI=1S/C22H32N2O3/c1-16-6-7-17(2)22(18(16)3)27-15-21(26)24-13-9-19(10-14-24)8-12-23-11-4-5-20(23)25/h6-7,19H,4-5,8-15H2,1-3H3
• InChIKey: QZLPKZVKAARNCS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{1-[2-(2,3,6-trimethylphenoxy)acetyl]piperidin-4-yl}ethyl)pyrrolidin-2-one
• IUPAC传统名: 1-(2-{1-[2-(2,3,6-trimethylphenoxy)acetyl]piperidin-4-yl}ethyl)pyrrolidin-2-one
• 别名: 1-(2-{1-[(2,3,6-trimethylphenoxy)acetyl]piperidin-4-yl}ethyl)pyrrolidin-2-one

理论计算性质

JChem

• Acid pKa: 16.585596
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.7821505
• LogD (pH = 7.4): 2.7821507
• Log P: 2.7821507
• 摩尔折射率: 107.4586 cm^3
• 极化性: 41.199993 Å^3
• 极化表面积: 49.85 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: 3
• 质子供体: 0
• Log P: 3.04
• LOG S: -4.51
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 6