6-(1-benzylpiperidin-4-yl)-N-(3,4-difluorophenyl)-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 767398
• 分子式: C26H31F2N3O
• 平均质量: 439.5406464
• 单一同位素质量: 439.24351907
• SMILES: C12(C(C1)C(=O)Nc1cc(c(cc1)F)F)CCN(C1CCN(CC1)Cc1ccccc1)CC2
• Canonical SMILES: O=C(C1CC21CCN(CC2)C1CCN(CC1)Cc1ccccc1)Nc1ccc(c(c1)F)F
• InChI: InChI=1S/C26H31F2N3O/c27-23-7-6-20(16-24(23)28)29-25(32)22-17-26(22)10-14-31(15-11-26)21-8-12-30(13-9-21)18-19-4-2-1-3-5-19/h1-7,16,21-22H,8-15,17-18H2,(H,29,32)
• InChIKey: ROAPUTOJPNURSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(1-benzylpiperidin-4-yl)-N-(3,4-difluorophenyl)-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: 6-(1-benzylpiperidin-4-yl)-N-(3,4-difluorophenyl)-6-azaspiro[2.5]octane-1-carboxamide
• 别名: 6-(1-benzyl-4-piperidinyl)-N-(3,4-difluorophenyl)-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.704313
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.2836341
• LogD (pH = 7.4): 1.1622784
• Log P: 3.8576055
• 摩尔折射率: 124.3653 cm^3
• 极化性: 47.070194 Å^3
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.67
• LOG S: -4.84
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 5