1-(furan-2-ylmethyl)-N-methyl-N-(2-methylprop-2-en-1-yl)piperidine-3-carboxamide

• ChemBase编号: 484307
• 分子式: C16H24N2O2
• 平均质量: 276.37396
• 单一同位素质量: 276.18377802
• SMILES: C(=O)(C1CN(Cc2occc2)CCC1)N(CC(=C)C)C
• Canonical SMILES: CC(=C)CN(C(=O)C1CCCN(C1)Cc1ccco1)C
• InChI: InChI=1S/C16H24N2O2/c1-13(2)10-17(3)16(19)14-6-4-8-18(11-14)12-15-7-5-9-20-15/h5,7,9,14H,1,4,6,8,10-12H2,2-3H3
• InChIKey: UHBHADIXYIJKJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(furan-2-ylmethyl)-N-methyl-N-(2-methylprop-2-en-1-yl)piperidine-3-carboxamide
• IUPAC传统名: 1-(furan-2-ylmethyl)-N-methyl-N-(2-methylprop-2-en-1-yl)piperidine-3-carboxamide
• 别名: 1-(2-furylmethyl)-N-methyl-N-(2-methylprop-2-en-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): -1.1721944
• LogD (pH = 7.4): 0.5465623
• Log P: 1.818928
• 摩尔折射率: 80.2798 cm^3
• 极化性: 31.051218 Å^3
• 极化表面积: 36.69 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: 0
• Log P: 2.58
• LOG S: -3.42
• 极化表面积: 36.69 Å^2
• 可自由旋转的化学键: 5