1-[1-(oxolane-2-carbonyl)piperidin-4-yl]-N-(2-phenylethyl)piperidine-4-carboxamide

• ChemBase编号: 843675
• 分子式: C24H35N3O3
• 平均质量: 413.553
• 单一同位素质量: 413.267842
• SMILES: N1(C(=O)C2OCCC2)CCC(N2CCC(C(=O)NCCc3ccccc3)CC2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)C1CCN(CC1)C(=O)C1CCCO1)NCCc1ccccc1
• InChI: InChI=1S/C24H35N3O3/c28-23(25-13-8-19-5-2-1-3-6-19)20-9-14-26(15-10-20)21-11-16-27(17-12-21)24(29)22-7-4-18-30-22/h1-3,5-6,20-22H,4,7-18H2,(H,25,28)
• InChIKey: GTNFIZZGPXOTDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(oxolane-2-carbonyl)piperidin-4-yl]-N-(2-phenylethyl)piperidine-4-carboxamide
• IUPAC传统名: 1-[1-(oxolane-2-carbonyl)piperidin-4-yl]-N-(2-phenylethyl)piperidine-4-carboxamide
• 别名: N-(2-phenylethyl)-1'-(tetrahydro-2-furanylcarbonyl)-1,4'-bipiperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 16.042421
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.9190063
• LogD (pH = 7.4): -0.46219105
• Log P: 1.3904805
• 摩尔折射率: 117.9185 cm^3
• 极化性: 45.925854 Å^3
• 极化表面积: 61.88 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: 4
• 质子供体: 1
• Log P: 0.39
• LOG S: -2.99
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6