N-cyclopropyl-1-{1-[(5-ethylfuran-2-yl)methyl]piperidin-4-yl}piperidine-3-carboxamide

• ChemBase编号: 460169
• 分子式: C21H33N3O2
• 平均质量: 359.50562
• 单一同位素质量: 359.25727731
• SMILES: C(=O)(C1CN(C2CCN(Cc3oc(cc3)CC)CC2)CCC1)NC1CC1
• Canonical SMILES: CCc1ccc(o1)CN1CCC(CC1)N1CCCC(C1)C(=O)NC1CC1
• InChI: InChI=1S/C21H33N3O2/c1-2-19-7-8-20(26-19)15-23-12-9-18(10-13-23)24-11-3-4-16(14-24)21(25)22-17-5-6-17/h7-8,16-18H,2-6,9-15H2,1H3,(H,22,25)
• InChIKey: XNMZWATUBDVBFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-1-{1-[(5-ethylfuran-2-yl)methyl]piperidin-4-yl}piperidine-3-carboxamide
• IUPAC传统名: N-cyclopropyl-1-{1-[(5-ethylfuran-2-yl)methyl]piperidin-4-yl}piperidine-3-carboxamide
• 别名: N-cyclopropyl-1'-[(5-ethyl-2-furyl)methyl]-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.7900305
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.8166232
• LogD (pH = 7.4): -0.7842361
• Log P: 1.8350952
• 摩尔折射率: 104.2744 cm^3
• 极化性: 40.49395 Å^3
• 极化表面积: 48.72 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: 2.42
• LOG S: -2.91
• 极化表面积: 48.72 Å^2
• 可自由旋转的化学键: 5