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

• ChemBase编号: 523638
• 分子式: C21H33N3O3
• 平均质量: 375.50502
• 单一同位素质量: 375.25219193
• SMILES: c1(C(=O)N2CCC(N3CCC(C(=O)NC(C)C)CC3)CC2)c(cc(o1)C)C
• Canonical SMILES: CC(NC(=O)C1CCN(CC1)C1CCN(CC1)C(=O)c1oc(cc1C)C)C
• InChI: InChI=1S/C21H33N3O3/c1-14(2)22-20(25)17-5-9-23(10-6-17)18-7-11-24(12-8-18)21(26)19-15(3)13-16(4)27-19/h13-14,17-18H,5-12H2,1-4H3,(H,22,25)
• InChIKey: JMPODLQZUMSVBA-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-(propan-2-yl)piperidine-4-carboxamide
• IUPAC传统名: 1-[1-(3,5-dimethylfuran-2-carbonyl)piperidin-4-yl]-N-isopropylpiperidine-4-carboxamide
• 别名: 1'-(3,5-dimethyl-2-furoyl)-N-isopropyl-1,4'-bipiperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 16.036263
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.9472264
• LogD (pH = 7.4): -0.44711483
• Log P: 1.3345008
• 摩尔折射率: 107.2309 cm^3
• 极化性: 40.633453 Å^3
• 极化表面积: 65.79 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.21
• LOG S: -3.98
• 极化表面积: 65.79 Å^2
• 可自由旋转的化学键: 3