N-(3,4-dimethylphenyl)-1-(1H-imidazol-4-ylmethyl)piperidin-3-amine

• ChemBase编号: 465459
• 分子式: C17H24N4
• 平均质量: 284.39926
• 单一同位素质量: 284.20009679
• SMILES: n1c(c[nH]c1)CN1CC(Nc2cc(c(cc2)C)C)CCC1
• Canonical SMILES: Cc1ccc(cc1C)NC1CCCN(C1)Cc1c[nH]cn1
• InChI: InChI=1S/C17H24N4/c1-13-5-6-15(8-14(13)2)20-16-4-3-7-21(10-16)11-17-9-18-12-19-17/h5-6,8-9,12,16,20H,3-4,7,10-11H2,1-2H3,(H,18,19)
• InChIKey: UHZUQZZCJQTUGO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.908634
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.59235686
• LogD (pH = 7.4): 2.1574197
• Log P: 2.6445508
• 摩尔折射率: 88.6097 cm^3
• 极化性: 33.26486 Å^3
• 极化表面积: 43.95 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.96
• LOG S: -3.15
• 极化表面积: 43.95 Å^2
• 可自由旋转的化学键: 4