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

• ChemBase编号: 507154
• 分子式: C22H34N4O
• 平均质量: 370.53156
• 单一同位素质量: 370.27326173
• SMILES: N1(c2cc(N3CCC(NCC4N(CCC4)CC)CC3)ccc2)C(=O)CCC1
• Canonical SMILES: CCN1CCCC1CNC1CCN(CC1)c1cccc(c1)N1CCCC1=O
• InChI: InChI=1S/C22H34N4O/c1-2-24-12-4-8-21(24)17-23-18-10-14-25(15-11-18)19-6-3-7-20(16-19)26-13-5-9-22(26)27/h3,6-7,16,18,21,23H,2,4-5,8-15,17H2,1H3
• InChIKey: SDSFSQVXIAUTMG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.8725207
• LogD (pH = 7.4): -0.9377757
• Log P: 1.8948443
• 摩尔折射率: 111.4961 cm^3
• 极化性: 43.00397 Å^3
• 极化表面积: 38.82 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: 1
• Log P: 3.27
• LOG S: -4.69
• 极化表面积: 38.82 Å^2
• 可自由旋转的化学键: 6