1-(1-{[6-(dimethylamino)pyridin-3-yl]methyl}piperidin-3-yl)pyrrolidin-2-one

• ChemBase编号: 795652
• 分子式: C17H26N4O
• 平均质量: 302.41454
• 单一同位素质量: 302.21066147
• SMILES: N1(C(=O)CCC1)C1CN(Cc2cnc(N(C)C)cc2)CCC1
• Canonical SMILES: O=C1CCCN1C1CCCN(C1)Cc1ccc(nc1)N(C)C
• InChI: InChI=1S/C17H26N4O/c1-19(2)16-8-7-14(11-18-16)12-20-9-3-5-15(13-20)21-10-4-6-17(21)22/h7-8,11,15H,3-6,9-10,12-13H2,1-2H3
• InChIKey: ZKULZCPULXJAHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-{[6-(dimethylamino)pyridin-3-yl]methyl}piperidin-3-yl)pyrrolidin-2-one
• IUPAC传统名: 1-(1-{[6-(dimethylamino)pyridin-3-yl]methyl}piperidin-3-yl)pyrrolidin-2-one
• 别名: 1-(1-{[6-(dimethylamino)pyridin-3-yl]methyl}piperidin-3-yl)pyrrolidin-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.9826245
• LogD (pH = 7.4): 0.77185005
• Log P: 1.3375779
• 摩尔折射率: 89.5827 cm^3
• 极化性: 33.940235 Å^3
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.92
• LOG S: -2.19
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 4