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

• ChemBase编号: 454536
• 分子式: C25H34N4O2
• 平均质量: 422.56306
• 单一同位素质量: 422.26817635
• SMILES: N1(C2CCN(C/C(=C/c3occc3)/C)CC2)CCC(C(=O)NCc2ncccc2)CC1
• Canonical SMILES: C/C(=C\c1ccco1)/CN1CCC(CC1)N1CCC(CC1)C(=O)NCc1ccccn1
• InChI: InChI=1S/C25H34N4O2/c1-20(17-24-6-4-16-31-24)19-28-12-9-23(10-13-28)29-14-7-21(8-15-29)25(30)27-18-22-5-2-3-11-26-22/h2-6,11,16-17,21,23H,7-10,12-15,18-19H2,1H3,(H,27,30)/b20-17+
• InChIKey: ZHNCGAIABHHYKB-LVZFUZTISA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.40045
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.562675
• LogD (pH = 7.4): -0.57706994
• Log P: 1.933089
• 摩尔折射率: 124.0776 cm^3
• 极化性: 47.99332 Å^3
• 极化表面积: 61.61 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: 5
• 质子供体: 1
• Log P: 1.43
• LOG S: -3.67
• 极化表面积: 61.61 Å^2
• 可自由旋转的化学键: 7