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

• ChemBase编号: 449417
• 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(CC1)Cc1ccncc1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)Cc1ccncc1)NCCc1ccco1
• InChI: InChI=1S/C23H32N4O2/c28-23(25-12-7-22-4-2-16-29-22)20-3-1-13-27(18-20)21-8-14-26(15-9-21)17-19-5-10-24-11-6-19/h2,4-6,10-11,16,20-21H,1,3,7-9,12-15,17-18H2,(H,25,28)
• InChIKey: AGYDRGNITTZJFO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.50156
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.4577522
• LogD (pH = 7.4): -1.5308399
• Log P: 1.2142073
• 摩尔折射率: 114.7106 cm^3
• 极化性: 44.469036 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