1-cyclobutanecarbonyl-N-(3,4-dimethylphenyl)piperidin-3-amine

• ChemBase编号: 400736
• 分子式: C18H26N2O
• 平均质量: 286.41184
• 单一同位素质量: 286.20451346
• SMILES: N1(C(=O)C2CCC2)CC(Nc2cc(c(cc2)C)C)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)Nc1ccc(c(c1)C)C)C1CCC1
• InChI: InChI=1S/C18H26N2O/c1-13-8-9-16(11-14(13)2)19-17-7-4-10-20(12-17)18(21)15-5-3-6-15/h8-9,11,15,17,19H,3-7,10,12H2,1-2H3
• InChIKey: TVWJTAQQHRBMAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclobutanecarbonyl-N-(3,4-dimethylphenyl)piperidin-3-amine
• IUPAC传统名: 1-cyclobutanecarbonyl-N-(3,4-dimethylphenyl)piperidin-3-amine
• 别名: 1-(cyclobutylcarbonyl)-N-(3,4-dimethylphenyl)-3-piperidinamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.2715678
• LogD (pH = 7.4): 3.406314
• Log P: 3.408335
• 摩尔折射率: 87.8359 cm^3
• 极化性: 33.16842 Å^3
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 1
• 质子供体: 1
• Log P: 3.23
• LOG S: -4.35
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 3