1-{4-[4-(3-propylpyrrolidin-1-yl)piperidin-1-yl]phenyl}pyrrolidin-2-one

• ChemBase编号: 835989
• 分子式: C22H33N3O
• 平均质量: 355.51692
• 单一同位素质量: 355.26236269
• SMILES: N1(C(=O)CCC1)c1ccc(N2CCC(N3CC(CC3)CCC)CC2)cc1
• Canonical SMILES: CCCC1CCN(C1)C1CCN(CC1)c1ccc(cc1)N1CCCC1=O
• InChI: InChI=1S/C22H33N3O/c1-2-4-18-10-14-24(17-18)20-11-15-23(16-12-20)19-6-8-21(9-7-19)25-13-3-5-22(25)26/h6-9,18,20H,2-5,10-17H2,1H3
• InChIKey: OOJIDPYICYWBOP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.39246047
• LogD (pH = 7.4): 0.16602224
• Log P: 3.096783
• 摩尔折射率: 108.0265 cm^3
• 极化性: 41.47821 Å^3
• 极化表面积: 26.79 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: 2
• 质子供体: 0
• Log P: 4.28
• LOG S: -5.44
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 5