1-[2-(dimethylamino)ethyl]-5-[4-(4-hydroxybutyl)piperazine-1-carbonyl]piperidin-2-one

• ChemBase编号: 658444
• 分子式: C18H34N4O3
• 平均质量: 354.48756
• 单一同位素质量: 354.26309097
• SMILES: N1(C(=O)CCC(C(=O)N2CCN(CC2)CCCCO)C1)CCN(C)C
• Canonical SMILES: OCCCCN1CCN(CC1)C(=O)C1CCC(=O)N(C1)CCN(C)C
• InChI: InChI=1S/C18H34N4O3/c1-19(2)8-11-22-15-16(5-6-17(22)24)18(25)21-12-9-20(10-13-21)7-3-4-14-23/h16,23H,3-15H2,1-2H3
• InChIKey: KUDYCFHTMRRFMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(dimethylamino)ethyl]-5-[4-(4-hydroxybutyl)piperazine-1-carbonyl]piperidin-2-one
• IUPAC传统名: 1-[2-(dimethylamino)ethyl]-5-[4-(4-hydroxybutyl)piperazine-1-carbonyl]piperidin-2-one
• 别名: 1-[2-(dimethylamino)ethyl]-5-{[4-(4-hydroxybutyl)-1-piperazinyl]carbonyl}-2-piperidinone

理论计算性质

JChem

• Acid pKa: 15.972566
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -5.7236032
• LogD (pH = 7.4): -2.4624186
• Log P: -1.1393186
• 摩尔折射率: 99.3286 cm^3
• 极化性: 38.52907 Å^3
• 极化表面积: 67.33 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.08
• LOG S: 1.22
• 极化表面积: 67.33 Å^2
• 可自由旋转的化学键: 7