1-(cyclopent-1-ene-1-carbonyl)-N-(3,4-dimethylphenyl)piperidin-3-amine

• ChemBase编号: 506049
• 分子式: C19H26N2O
• 平均质量: 298.42254
• 单一同位素质量: 298.20451346
• SMILES: N1(C(=O)C2=CCCC2)CC(Nc2cc(c(cc2)C)C)CCC1
• Canonical SMILES: O=C(C1=CCCC1)N1CCCC(C1)Nc1ccc(c(c1)C)C
• InChI: InChI=1S/C19H26N2O/c1-14-9-10-17(12-15(14)2)20-18-8-5-11-21(13-18)19(22)16-6-3-4-7-16/h6,9-10,12,18,20H,3-5,7-8,11,13H2,1-2H3
• InChIKey: GYIDGFXXKGTVON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclopent-1-ene-1-carbonyl)-N-(3,4-dimethylphenyl)piperidin-3-amine
• IUPAC传统名: 1-(cyclopent-1-ene-1-carbonyl)-N-(3,4-dimethylphenyl)piperidin-3-amine
• 别名: 1-(1-cyclopenten-1-ylcarbonyl)-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): 3.5697944
• LogD (pH = 7.4): 3.7013264
• Log P: 3.7032914
• 摩尔折射率: 93.3128 cm^3
• 极化性: 34.774483 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: 4.3
• LOG S: -5.38
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 3