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

• ChemBase编号: 526187
• 分子式: C19H30N4O
• 平均质量: 330.4677
• 单一同位素质量: 330.2419616
• SMILES: N1(Cc2cnc(N(C)C)cc2)C(CCN2C(=O)CCC2)CCCC1
• Canonical SMILES: O=C1CCCN1CCC1CCCCN1Cc1ccc(nc1)N(C)C
• InChI: InChI=1S/C19H30N4O/c1-21(2)18-9-8-16(14-20-18)15-23-11-4-3-6-17(23)10-13-22-12-5-7-19(22)24/h8-9,14,17H,3-7,10-13,15H2,1-2H3
• InChIKey: AEXUVIDQGYKWKY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.105919
• LogD (pH = 7.4): 0.6527694
• Log P: 1.8421063
• 摩尔折射率: 99.0491 cm^3
• 极化性: 37.62478 Å^3
• 极化表面积: 39.68 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: 0
• Log P: 1.58
• LOG S: -2.96
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 6