1-(1-hexanoylpiperidin-4-yl)-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide

• ChemBase编号: 773542
• 分子式: C23H36N4O2
• 平均质量: 400.55754
• 单一同位素质量: 400.28382641
• SMILES: N1(CC(C(=O)NCc2cnccc2)CCC1)C1CCN(C(=O)CCCCC)CC1
• Canonical SMILES: CCCCCC(=O)N1CCC(CC1)N1CCCC(C1)C(=O)NCc1cccnc1
• InChI: InChI=1S/C23H36N4O2/c1-2-3-4-9-22(28)26-14-10-21(11-15-26)27-13-6-8-20(18-27)23(29)25-17-19-7-5-12-24-16-19/h5,7,12,16,20-21H,2-4,6,8-11,13-15,17-18H2,1H3,(H,25,29)
• InChIKey: NSZFQCLGKZRXDY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-hexanoylpiperidin-4-yl)-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide
• IUPAC传统名: 1-(1-hexanoylpiperidin-4-yl)-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide
• 别名: 1'-hexanoyl-N-(pyridin-3-ylmethyl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.303408
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.8195832
• LogD (pH = 7.4): -0.47001353
• Log P: 1.630664
• 摩尔折射率: 115.5428 cm^3
• 极化性: 45.05982 Å^3
• 极化表面积: 65.54 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: 4
• 质子供体: 1
• Log P: 2.02
• LOG S: -2.54
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 8