1-[1-(3,5-dimethylfuran-2-carbonyl)piperidin-4-yl]-N-(oxolan-2-ylmethyl)piperidine-4-carboxamide

• ChemBase编号: 651809
• 分子式: C23H35N3O4
• 平均质量: 417.5417
• 单一同位素质量: 417.26275662
• SMILES: c1(C(=O)N2CCC(N3CCC(C(=O)NCC4OCCC4)CC3)CC2)c(cc(o1)C)C
• Canonical SMILES: O=C(C1CCN(CC1)C1CCN(CC1)C(=O)c1oc(cc1C)C)NCC1CCCO1
• InChI: InChI=1S/C23H35N3O4/c1-16-14-17(2)30-21(16)23(28)26-11-7-19(8-12-26)25-9-5-18(6-10-25)22(27)24-15-20-4-3-13-29-20/h14,18-20H,3-13,15H2,1-2H3,(H,24,27)
• InChIKey: ZZJRZCDQGZVWCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(3,5-dimethylfuran-2-carbonyl)piperidin-4-yl]-N-(oxolan-2-ylmethyl)piperidine-4-carboxamide
• IUPAC传统名: 1-[1-(3,5-dimethylfuran-2-carbonyl)piperidin-4-yl]-N-(oxolan-2-ylmethyl)piperidine-4-carboxamide
• 别名: 1'-(3,5-dimethyl-2-furoyl)-N-(tetrahydro-2-furanylmethyl)-1,4'-bipiperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.849002
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.3020203
• LogD (pH = 7.4): -0.8019089
• Log P: 0.9797068
• 摩尔折射率: 116.3182 cm^3
• 极化性: 44.298405 Å^3
• 极化表面积: 75.02 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: 5
• 质子供体: 1
• Log P: 0.39
• LOG S: -4.03
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 5