N-[2-(furan-2-yl)ethyl]-1-{1-[(6-methylpyridin-2-yl)methyl]piperidin-4-yl}piperidine-4-carboxamide

• ChemBase编号: 430831
• 分子式: C24H34N4O2
• 平均质量: 410.55236
• 单一同位素质量: 410.26817635
• SMILES: N1(C2CCN(Cc3nc(ccc3)C)CC2)CCC(C(=O)NCCc2occc2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)C1CCN(CC1)Cc1cccc(n1)C)NCCc1ccco1
• InChI: InChI=1S/C24H34N4O2/c1-19-4-2-5-21(26-19)18-27-13-10-22(11-14-27)28-15-8-20(9-16-28)24(29)25-12-7-23-6-3-17-30-23/h2-6,17,20,22H,7-16,18H2,1H3,(H,25,29)
• InChIKey: NJZXOKJTDAUZDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(furan-2-yl)ethyl]-1-{1-[(6-methylpyridin-2-yl)methyl]piperidin-4-yl}piperidine-4-carboxamide
• IUPAC传统名: N-[2-(furan-2-yl)ethyl]-1-{1-[(6-methylpyridin-2-yl)methyl]piperidin-4-yl}piperidine-4-carboxamide
• 别名: N-[2-(2-furyl)ethyl]-1'-[(6-methyl-2-pyridinyl)methyl]-1,4'-bipiperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.469199
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.7444885
• LogD (pH = 7.4): -1.1319568
• Log P: 1.2711419
• 摩尔折射率: 118.9339 cm^3
• 极化性: 46.235638 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: 1.01
• LOG S: -3.14
• 极化表面积: 61.61 Å^2
• 可自由旋转的化学键: 7