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

• ChemBase编号: 392826
• 分子式: C17H24N4O2
• 平均质量: 316.39806
• 单一同位素质量: 316.18992603
• SMILES: n1c(c[nH]c1)CN1CC(Nc2cc(c(cc2)OC)OC)CCC1
• Canonical SMILES: COc1cc(ccc1OC)NC1CCCN(C1)Cc1c[nH]cn1
• InChI: InChI=1S/C17H24N4O2/c1-22-16-6-5-13(8-17(16)23-2)20-14-4-3-7-21(10-14)11-15-9-18-12-19-15/h5-6,8-9,12,14,20H,3-4,7,10-11H2,1-2H3,(H,18,19)
• InChIKey: WBZRQGVGVAMBEP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.908633
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.5503631
• LogD (pH = 7.4): 0.9478562
• Log P: 1.3023654
• 摩尔折射率: 91.4537 cm^3
• 极化性: 34.757793 Å^3
• 极化表面积: 62.41 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.79
• LOG S: -2.13
• 极化表面积: 62.41 Å^2
• 可自由旋转的化学键: 4