N-(cyclohex-1-en-1-ylmethyl)-1-(furan-2-ylmethyl)piperidine-3-carboxamide

• ChemBase编号: 576476
• 分子式: C18H26N2O2
• 平均质量: 302.41124
• 单一同位素质量: 302.19942808
• SMILES: C1(C(=O)NCC2=CCCCC2)CN(Cc2occc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)Cc1ccco1)NCC1=CCCCC1
• InChI: InChI=1S/C18H26N2O2/c21-18(19-12-15-6-2-1-3-7-15)16-8-4-10-20(13-16)14-17-9-5-11-22-17/h5-6,9,11,16H,1-4,7-8,10,12-14H2,(H,19,21)
• InChIKey: GWZOQSKSXJGCBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(cyclohex-1-en-1-ylmethyl)-1-(furan-2-ylmethyl)piperidine-3-carboxamide
• IUPAC传统名: N-(cyclohex-1-en-1-ylmethyl)-1-(furan-2-ylmethyl)piperidine-3-carboxamide
• 别名: N-(1-cyclohexen-1-ylmethyl)-1-(2-furylmethyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.399642
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.5597266
• LogD (pH = 7.4): 1.1673183
• Log P: 2.4072983
• 摩尔折射率: 88.4564 cm^3
• 极化性: 34.00601 Å^3
• 极化表面积: 45.48 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: 3
• 质子供体: 1
• Log P: 2.71
• LOG S: -3.72
• 极化表面积: 45.48 Å^2
• 可自由旋转的化学键: 5