1-{1-[(2E)-4-methylpent-2-en-1-yl]piperidin-4-yl}-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide

• ChemBase编号: 839933
• 分子式: C23H36N4O
• 平均质量: 384.55814
• 单一同位素质量: 384.28891179
• SMILES: N1(CC(C(=O)NCc2cnccc2)CCC1)C1CCN(CC1)C/C=C/C(C)C
• Canonical SMILES: CC(/C=C/CN1CCC(CC1)N1CCCC(C1)C(=O)NCc1cccnc1)C
• InChI: InChI=1S/C23H36N4O/c1-19(2)6-4-12-26-14-9-22(10-15-26)27-13-5-8-21(18-27)23(28)25-17-20-7-3-11-24-16-20/h3-4,6-7,11,16,19,21-22H,5,8-10,12-15,17-18H2,1-2H3,(H,25,28)/b6-4+
• InChIKey: QSOGISHIZIDIFE-GQCTYLIASA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(2E)-4-methylpent-2-en-1-yl]piperidin-4-yl}-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide
• IUPAC传统名: 1-{1-[(2E)-4-methylpent-2-en-1-yl]piperidin-4-yl}-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide
• 别名: 1'-[(2E)-4-methyl-2-penten-1-yl]-N-(3-pyridinylmethyl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.513357
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.8384478
• LogD (pH = 7.4): -0.62584347
• Log P: 2.2190003
• 摩尔折射率: 116.8275 cm^3
• 极化性: 45.153946 Å^3
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.73
• LOG S: -3.27
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 6