1-(3,5-dimethylfuran-2-carbonyl)-N-methyl-N-(2-phenylethyl)piperidin-3-amine

• ChemBase编号: 340975
• 分子式: C21H28N2O2
• 平均质量: 340.45922
• 单一同位素质量: 340.21507815
• SMILES: c1(C(=O)N2CC(N(CCc3ccccc3)C)CCC2)c(cc(o1)C)C
• Canonical SMILES: CN(C1CCCN(C1)C(=O)c1oc(cc1C)C)CCc1ccccc1
• InChI: InChI=1S/C21H28N2O2/c1-16-14-17(2)25-20(16)21(24)23-12-7-10-19(15-23)22(3)13-11-18-8-5-4-6-9-18/h4-6,8-9,14,19H,7,10-13,15H2,1-3H3
• InChIKey: LHQPTDRVKKCVDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3,5-dimethylfuran-2-carbonyl)-N-methyl-N-(2-phenylethyl)piperidin-3-amine
• IUPAC传统名: 1-(3,5-dimethylfuran-2-carbonyl)-N-methyl-N-(2-phenylethyl)piperidin-3-amine
• 别名: 1-(3,5-dimethyl-2-furoyl)-N-methyl-N-(2-phenylethyl)-3-piperidinamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.35335252
• LogD (pH = 7.4): 1.9580003
• Log P: 3.541811
• 摩尔折射率: 102.1095 cm^3
• 极化性: 38.60937 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: 3.96
• LOG S: -3.78
• 极化表面积: 36.69 Å^2
• 可自由旋转的化学键: 5