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

• ChemBase编号: 859882
• 分子式: C22H34N4O
• 平均质量: 370.53156
• 单一同位素质量: 370.27326173
• SMILES: C1(=O)N(c2cc(N3CCC(N4CC(CC4)CCC)CC3)ccc2)CCN1C
• Canonical SMILES: CCCC1CCN(C1)C1CCN(CC1)c1cccc(c1)N1CCN(C1=O)C
• InChI: InChI=1S/C22H34N4O/c1-3-5-18-8-11-25(17-18)19-9-12-24(13-10-19)20-6-4-7-21(16-20)26-15-14-23(2)22(26)27/h4,6-7,16,18-19H,3,5,8-15,17H2,1-2H3
• InChIKey: ORIIFVYIEXDAIA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.6751198
• LogD (pH = 7.4): -0.103433914
• Log P: 2.8120615
• 摩尔折射率: 111.6323 cm^3
• 极化性: 42.607044 Å^3
• 极化表面积: 30.03 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: 3.39
• LOG S: -4.8
• 极化表面积: 30.03 Å^2
• 可自由旋转的化学键: 5