1-(furan-2-ylmethyl)-N-{2-[(3-methylpyridin-2-yl)amino]ethyl}piperidine-4-carboxamide

• ChemBase编号: 634528
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: C(=O)(C1CCN(Cc2occc2)CC1)NCCNc1ncccc1C
• Canonical SMILES: O=C(C1CCN(CC1)Cc1ccco1)NCCNc1ncccc1C
• InChI: InChI=1S/C19H26N4O2/c1-15-4-2-8-20-18(15)21-9-10-22-19(24)16-6-11-23(12-7-16)14-17-5-3-13-25-17/h2-5,8,13,16H,6-7,9-12,14H2,1H3,(H,20,21)(H,22,24)
• InChIKey: PDUWHJMHXXPYPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(furan-2-ylmethyl)-N-{2-[(3-methylpyridin-2-yl)amino]ethyl}piperidine-4-carboxamide
• IUPAC传统名: 1-(furan-2-ylmethyl)-N-{2-[(3-methylpyridin-2-yl)amino]ethyl}piperidine-4-carboxamide
• 别名: 1-(2-furylmethyl)-N-{2-[(3-methyl-2-pyridinyl)amino]ethyl}-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.315044
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.3547912
• LogD (pH = 7.4): 0.4984441
• Log P: 1.6294388
• 摩尔折射率: 99.573 cm^3
• 极化性: 37.37274 Å^3
• 极化表面积: 70.4 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: 2
• Log P: 1.45
• LOG S: -2.94
• 极化表面积: 70.4 Å^2
• 可自由旋转的化学键: 7