N-cyclopropyl-1-[1-(5-methoxyfuran-2-carbonyl)piperidin-4-yl]piperidine-3-carboxamide

• ChemBase编号: 789766
• 分子式: C20H29N3O4
• 平均质量: 375.46196
• 单一同位素质量: 375.21580642
• SMILES: c1(C(=O)N2CCC(N3CC(C(=O)NC4CC4)CCC3)CC2)oc(cc1)OC
• Canonical SMILES: COc1ccc(o1)C(=O)N1CCC(CC1)N1CCCC(C1)C(=O)NC1CC1
• InChI: InChI=1S/C20H29N3O4/c1-26-18-7-6-17(27-18)20(25)22-11-8-16(9-12-22)23-10-2-3-14(13-23)19(24)21-15-4-5-15/h6-7,14-16H,2-5,8-13H2,1H3,(H,21,24)
• InChIKey: AHOSBLJWJJLRRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-1-[1-(5-methoxyfuran-2-carbonyl)piperidin-4-yl]piperidine-3-carboxamide
• IUPAC传统名: N-cyclopropyl-1-[1-(5-methoxyfuran-2-carbonyl)piperidin-4-yl]piperidine-3-carboxamide
• 别名: N-cyclopropyl-1'-(5-methoxy-2-furoyl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.514272
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.941544
• LogD (pH = 7.4): -1.5482134
• Log P: 0.40122685
• 摩尔折射率: 100.6463 cm^3
• 极化性: 38.93244 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: 0.25
• LOG S: -3.1
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 4