1-[(2-butyl-1H-imidazol-4-yl)methyl]-4-(3-methylphenoxy)piperidine

• ChemBase编号: 414301
• 分子式: C20H29N3O
• 平均质量: 327.46376
• 单一同位素质量: 327.23106256
• SMILES: n1c(c[nH]c1CCCC)CN1CCC(Oc2cc(ccc2)C)CC1
• Canonical SMILES: CCCCc1[nH]cc(n1)CN1CCC(CC1)Oc1cccc(c1)C
• InChI: InChI=1S/C20H29N3O/c1-3-4-8-20-21-14-17(22-20)15-23-11-9-18(10-12-23)24-19-7-5-6-16(2)13-19/h5-7,13-14,18H,3-4,8-12,15H2,1-2H3,(H,21,22)
• InChIKey: DSJVXDXAZALTMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-butyl-1H-imidazol-4-yl)methyl]-4-(3-methylphenoxy)piperidine
• IUPAC传统名: 1-[(2-butyl-1H-imidazol-4-yl)methyl]-4-(3-methylphenoxy)piperidine
• 别名: 1-[(2-butyl-1H-imidazol-4-yl)methyl]-4-(3-methylphenoxy)piperidine

理论计算性质

JChem

• Acid pKa: 13.286648
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.070372
• LogD (pH = 7.4): 3.502277
• Log P: 3.756015
• 摩尔折射率: 98.3283 cm^3
• 极化性: 38.325687 Å^3
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.41
• LOG S: -3.49
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 7