1-[2-(dimethylamino)ethyl]-4-[4-hydroxy-4-(pyridin-3-yl)piperidine-1-carbonyl]pyrrolidin-2-one

• ChemBase编号: 546715
• 分子式: C19H28N4O3
• 平均质量: 360.45062
• 单一同位素质量: 360.21614078
• SMILES: C1(C(=O)N2CCC(CC2)(c2cnccc2)O)CN(C(=O)C1)CCN(C)C
• Canonical SMILES: CN(CCN1CC(CC1=O)C(=O)N1CCC(CC1)(O)c1cccnc1)C
• InChI: InChI=1S/C19H28N4O3/c1-21(2)10-11-23-14-15(12-17(23)24)18(25)22-8-5-19(26,6-9-22)16-4-3-7-20-13-16/h3-4,7,13,15,26H,5-6,8-12,14H2,1-2H3
• InChIKey: GKFXRAIULAORRG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(dimethylamino)ethyl]-4-[4-hydroxy-4-(pyridin-3-yl)piperidine-1-carbonyl]pyrrolidin-2-one
• IUPAC传统名: 1-[2-(dimethylamino)ethyl]-4-[4-hydroxy-4-(pyridin-3-yl)piperidine-1-carbonyl]pyrrolidin-2-one
• 别名: 1-[2-(dimethylamino)ethyl]-4-{[4-hydroxy-4-(3-pyridinyl)-1-piperidinyl]carbonyl}-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 13.785564
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.4787545
• LogD (pH = 7.4): -2.6697013
• Log P: -1.5695982
• 摩尔折射率: 98.9448 cm^3
• 极化性: 38.330124 Å^3
• 极化表面积: 76.98 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: 5
• 质子供体: 1
• Log P: -1.12
• LOG S: -2.18
• 极化表面积: 76.98 Å^2
• 可自由旋转的化学键: 5