N-(1H-imidazol-4-ylmethyl)-2-[(1-methylpiperidin-4-yl)oxy]aniline

• ChemBase编号: 514249
• 分子式: C16H22N4O
• 平均质量: 286.37208
• 单一同位素质量: 286.17936134
• SMILES: n1c(c[nH]c1)CNc1c(OC2CCN(CC2)C)cccc1
• Canonical SMILES: CN1CCC(CC1)Oc1ccccc1NCc1c[nH]cn1
• InChI: InChI=1S/C16H22N4O/c1-20-8-6-14(7-9-20)21-16-5-3-2-4-15(16)18-11-13-10-17-12-19-13/h2-5,10,12,14,18H,6-9,11H2,1H3,(H,17,19)
• InChIKey: OGLVGKAZWXPXMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1H-imidazol-4-ylmethyl)-2-[(1-methylpiperidin-4-yl)oxy]aniline
• IUPAC传统名: N-(1H-imidazol-4-ylmethyl)-2-[(1-methylpiperidin-4-yl)oxy]aniline
• 别名: (1H-imidazol-4-ylmethyl){2-[(1-methyl-4-piperidinyl)oxy]phenyl}amine

理论计算性质

JChem

• Acid pKa: 12.907082
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.6009645
• LogD (pH = 7.4): -0.24686323
• Log P: 1.0026338
• 摩尔折射率: 85.2113 cm^3
• 极化性: 32.240532 Å^3
• 极化表面积: 53.18 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: 2
• Log P: 1.08
• LOG S: -1.2
• 极化表面积: 53.18 Å^2
• 可自由旋转的化学键: 5