1-[1-(1-benzofuran-2-ylmethyl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide

• ChemBase编号: 394979
• 分子式: C26H32N4O2
• 平均质量: 432.55788
• 单一同位素质量: 432.25252628
• SMILES: c1(oc2c(c1)cccc2)CN1CCC(N2CCC(C(=O)NCc3cnccc3)CC2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)C1CCN(CC1)Cc1cc2c(o1)cccc2)NCc1cccnc1
• InChI: InChI=1S/C26H32N4O2/c31-26(28-18-20-4-3-11-27-17-20)21-7-14-30(15-8-21)23-9-12-29(13-10-23)19-24-16-22-5-1-2-6-25(22)32-24/h1-6,11,16-17,21,23H,7-10,12-15,18-19H2,(H,28,31)
• InChIKey: DNZCTDBVZFYUCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(1-benzofuran-2-ylmethyl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide
• IUPAC传统名: 1-[1-(1-benzofuran-2-ylmethyl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide
• 别名: 1'-(1-benzofuran-2-ylmethyl)-N-(3-pyridinylmethyl)-1,4'-bipiperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.451837
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.0191941
• LogD (pH = 7.4): -0.53082454
• Log P: 2.017218
• 摩尔折射率: 126.3269 cm^3
• 极化性: 50.162567 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: 1.66
• LOG S: -3.5
• 极化表面积: 61.61 Å^2
• 可自由旋转的化学键: 6