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

• ChemBase编号: 825619
• 分子式: C22H33N3O
• 平均质量: 355.51692
• 单一同位素质量: 355.26236269
• SMILES: N1(c2cc(N3CCC(N4CC(CC4)CCC)CC3)ccc2)C(=O)CCC1
• Canonical SMILES: CCCC1CCN(C1)C1CCN(CC1)c1cccc(c1)N1CCCC1=O
• InChI: InChI=1S/C22H33N3O/c1-2-5-18-9-13-24(17-18)19-10-14-23(15-11-19)20-6-3-7-21(16-20)25-12-4-8-22(25)26/h3,6-7,16,18-19H,2,4-5,8-15,17H2,1H3
• InChIKey: SNSGZLTUWPNHNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[4-(3-propylpyrrolidin-1-yl)piperidin-1-yl]phenyl}pyrrolidin-2-one
• IUPAC传统名: 1-{3-[4-(3-propylpyrrolidin-1-yl)piperidin-1-yl]phenyl}pyrrolidin-2-one
• 别名: 1-{3-[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): -0.39070117
• LogD (pH = 7.4): 0.17780966
• Log P: 3.096783
• 摩尔折射率: 108.0265 cm^3
• 极化性: 41.47933 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