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

• ChemBase编号: 688371
• 分子式: C23H34N4O2
• 平均质量: 398.54166
• 单一同位素质量: 398.26817635
• SMILES: N1(C(=O)/C=C/C(C)C)CCC(N2CCC(C(=O)NCc3cnccc3)CC2)CC1
• Canonical SMILES: CC(/C=C/C(=O)N1CCC(CC1)N1CCC(CC1)C(=O)NCc1cccnc1)C
• InChI: InChI=1S/C23H34N4O2/c1-18(2)5-6-22(28)27-14-9-21(10-15-27)26-12-7-20(8-13-26)23(29)25-17-19-4-3-11-24-16-19/h3-6,11,16,18,20-21H,7-10,12-15,17H2,1-2H3,(H,25,29)/b6-5+
• InChIKey: UUCVXRRUYKVBDM-AATRIKPKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.485263
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.0776906
• LogD (pH = 7.4): -0.5681817
• Log P: 1.3150305
• 摩尔折射率: 116.7377 cm^3
• 极化性: 44.818695 Å^3
• 极化表面积: 65.54 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: 4
• 质子供体: 1
• Log P: 0.88
• LOG S: -4.27
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 5