1-ethyl-4-{1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]piperidine-3-carbonyl}piperazin-2-one

• ChemBase编号: 586719
• 分子式: C23H35N5O2
• 平均质量: 413.5563
• 单一同位素质量: 413.27907539
• SMILES: N1(C(=O)C2CN(C3CCN(Cc4cnccc4)CC3)CCC2)CC(=O)N(CC1)CC
• Canonical SMILES: CCN1CCN(CC1=O)C(=O)C1CCCN(C1)C1CCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C23H35N5O2/c1-2-26-13-14-28(18-22(26)29)23(30)20-6-4-10-27(17-20)21-7-11-25(12-8-21)16-19-5-3-9-24-15-19/h3,5,9,15,20-21H,2,4,6-8,10-14,16-18H2,1H3
• InChIKey: HFVRKXYJIVAGQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-4-{1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]piperidine-3-carbonyl}piperazin-2-one
• IUPAC传统名: 1-ethyl-4-{1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]piperidine-3-carbonyl}piperazin-2-one
• 别名: 1-ethyl-4-{[1'-(pyridin-3-ylmethyl)-1,4'-bipiperidin-3-yl]carbonyl}piperazin-2-one

理论计算性质

JChem

• Acid pKa: 19.466667
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -4.706496
• LogD (pH = 7.4): -2.8031545
• Log P: -0.10312026
• 摩尔折射率: 118.2182 cm^3
• 极化性: 45.85932 Å^3
• 极化表面积: 59.99 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: 0
• Log P: 0.37
• LOG S: -1.23
• 极化表面积: 59.99 Å^2
• 可自由旋转的化学键: 5