N-cyclopropyl-1-(furan-2-ylmethyl)-N-(3-phenylprop-2-yn-1-yl)piperidine-3-carboxamide

• ChemBase编号: 403531
• 分子式: C23H26N2O2
• 平均质量: 362.46474
• 单一同位素质量: 362.19942808
• SMILES: C(=O)(C1CN(Cc2occc2)CCC1)N(C1CC1)CC#Cc1ccccc1
• Canonical SMILES: O=C(N(C1CC1)CC#Cc1ccccc1)C1CCCN(C1)Cc1ccco1
• InChI: InChI=1S/C23H26N2O2/c26-23(20-10-5-14-24(17-20)18-22-11-6-16-27-22)25(21-12-13-21)15-4-9-19-7-2-1-3-8-19/h1-3,6-8,11,16,20-21H,5,10,12-15,17-18H2
• InChIKey: GIBNZNMZEKYBIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-1-(furan-2-ylmethyl)-N-(3-phenylprop-2-yn-1-yl)piperidine-3-carboxamide
• IUPAC传统名: N-cyclopropyl-1-(furan-2-ylmethyl)-N-(3-phenylprop-2-yn-1-yl)piperidine-3-carboxamide
• 别名: N-cyclopropyl-1-(2-furylmethyl)-N-(3-phenylprop-2-yn-1-yl)piperidine-3-carboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.6459963
• LogD (pH = 7.4): 2.399884
• Log P: 3.5081985
• 摩尔折射率: 104.2908 cm^3
• 极化性: 40.898117 Å^3
• 极化表面积: 36.69 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.48
• LOG S: -4.82
• 极化表面积: 36.69 Å^2
• 可自由旋转的化学键: 7