N-(furan-3-ylmethyl)-1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide

• ChemBase编号: 518326
• 分子式: C22H30N4O2
• 平均质量: 382.4992
• 单一同位素质量: 382.23687622
• SMILES: N1(CC(C(=O)NCc2cocc2)CCC1)C1CCN(CC1)Cc1ccncc1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)Cc1ccncc1)NCc1cocc1
• InChI: InChI=1S/C22H30N4O2/c27-22(24-14-19-7-13-28-17-19)20-2-1-10-26(16-20)21-5-11-25(12-6-21)15-18-3-8-23-9-4-18/h3-4,7-9,13,17,20-21H,1-2,5-6,10-12,14-16H2,(H,24,27)
• InChIKey: WTWNMHOPYUPIFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(furan-3-ylmethyl)-1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide
• IUPAC传统名: N-(furan-3-ylmethyl)-1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide
• 别名: N-(3-furylmethyl)-1'-(pyridin-4-ylmethyl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.269323
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.4349437
• LogD (pH = 7.4): -1.4760165
• Log P: 1.2342465
• 摩尔折射率: 109.9677 cm^3
• 极化性: 42.624718 Å^3
• 极化表面积: 61.61 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: 5
• 质子供体: 1
• Log P: 1.08
• LOG S: -1.61
• 极化表面积: 61.61 Å^2
• 可自由旋转的化学键: 6