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

• ChemBase编号: 508382
• 分子式: C23H32N4O2
• 平均质量: 396.52578
• 单一同位素质量: 396.25252628
• SMILES: N1(CC(C(=O)NCCc2occc2)CCC1)C1CCN(Cc2cnccc2)CC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)Cc1cccnc1)NCCc1ccco1
• InChI: InChI=1S/C23H32N4O2/c28-23(25-11-7-22-6-3-15-29-22)20-5-2-12-27(18-20)21-8-13-26(14-9-21)17-19-4-1-10-24-16-19/h1,3-4,6,10,15-16,20-21H,2,5,7-9,11-14,17-18H2,(H,25,28)
• InChIKey: HXRRIPPUOGGUJJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.486849
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.3683078
• LogD (pH = 7.4): -1.5028088
• Log P: 1.2142073
• 摩尔折射率: 114.7106 cm^3
• 极化性: 44.46929 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: 1.46
• LOG S: -2.04
• 极化表面积: 61.61 Å^2
• 可自由旋转的化学键: 7