N-(pyridin-3-ylmethyl)-1-{1-[2-(pyrrolidin-1-yl)acetyl]piperidin-4-yl}piperidine-3-carboxamide

• ChemBase编号: 762067
• 分子式: C23H35N5O2
• 平均质量: 413.5563
• 单一同位素质量: 413.27907539
• SMILES: N1(CC(C(=O)NCc2cnccc2)CCC1)C1CCN(C(=O)CN2CCCC2)CC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)C(=O)CN1CCCC1)NCc1cccnc1
• InChI: InChI=1S/C23H35N5O2/c29-22(18-26-10-1-2-11-26)27-13-7-21(8-14-27)28-12-4-6-20(17-28)23(30)25-16-19-5-3-9-24-15-19/h3,5,9,15,20-21H,1-2,4,6-8,10-14,16-18H2,(H,25,30)
• InChIKey: MPXISAKNMDWBAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(pyridin-3-ylmethyl)-1-{1-[2-(pyrrolidin-1-yl)acetyl]piperidin-4-yl}piperidine-3-carboxamide
• IUPAC传统名: N-(pyridin-3-ylmethyl)-1-{1-[2-(pyrrolidin-1-yl)acetyl]piperidin-4-yl}piperidine-3-carboxamide
• 别名: N-(pyridin-3-ylmethyl)-1'-(pyrrolidin-1-ylacetyl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.303408
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -6.0791917
• LogD (pH = 7.4): -2.96009
• Log P: -0.10628187
• 摩尔折射率: 118.0829 cm^3
• 极化性: 45.85929 Å^3
• 极化表面积: 68.78 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: 5
• 质子供体: 1
• Log P: 0.58
• LOG S: -1.41
• 极化表面积: 68.78 Å^2
• 可自由旋转的化学键: 6