1-(2-{1-[2-(dimethylamino)-2-(3-methylphenyl)acetyl]piperidin-4-yl}ethyl)pyrrolidin-2-one

• ChemBase编号: 324099
• 分子式: C22H33N3O2
• 平均质量: 371.51632
• 单一同位素质量: 371.25727731
• SMILES: C(=O)(N1CCC(CCN2C(=O)CCC2)CC1)C(c1cc(ccc1)C)N(C)C
• Canonical SMILES: CN(C(C(=O)N1CCC(CC1)CCN1CCCC1=O)c1cccc(c1)C)C
• InChI: InChI=1S/C22H33N3O2/c1-17-6-4-7-19(16-17)21(23(2)3)22(27)25-14-10-18(11-15-25)9-13-24-12-5-8-20(24)26/h4,6-7,16,18,21H,5,8-15H2,1-3H3
• InChIKey: BRCZXVJCMZBLBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{1-[2-(dimethylamino)-2-(3-methylphenyl)acetyl]piperidin-4-yl}ethyl)pyrrolidin-2-one
• IUPAC传统名: 1-(2-{1-[2-(dimethylamino)-2-(3-methylphenyl)acetyl]piperidin-4-yl}ethyl)pyrrolidin-2-one
• 别名: 1-(2-{1-[(dimethylamino)(3-methylphenyl)acetyl]-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): 0.17388552
• LogD (pH = 7.4): 1.766603
• Log P: 2.066332
• 摩尔折射率: 109.201 cm^3
• 极化性: 42.198032 Å^3
• 极化表面积: 43.86 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: 2.57
• LOG S: -4.1
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 6