1-{[2,4-bis(prop-2-en-1-yloxy)phenyl]methyl}-4-(1H-imidazol-1-ylmethyl)piperidin-4-ol

• ChemBase编号: 779016
• 分子式: C22H29N3O3
• 平均质量: 383.48396
• 单一同位素质量: 383.2208918
• SMILES: c1(c(cc(cc1)OCC=C)OCC=C)CN1CCC(Cn2cncc2)(CC1)O
• Canonical SMILES: C=CCOc1cc(OCC=C)ccc1CN1CCC(CC1)(O)Cn1cncc1
• InChI: InChI=1S/C22H29N3O3/c1-3-13-27-20-6-5-19(21(15-20)28-14-4-2)16-24-10-7-22(26,8-11-24)17-25-12-9-23-18-25/h3-6,9,12,15,18,26H,1-2,7-8,10-11,13-14,16-17H2
• InChIKey: WJBXVCZOEWBWAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2,4-bis(prop-2-en-1-yloxy)phenyl]methyl}-4-(1H-imidazol-1-ylmethyl)piperidin-4-ol
• IUPAC传统名: 1-{[2,4-bis(prop-2-en-1-yloxy)phenyl]methyl}-4-(imidazol-1-ylmethyl)piperidin-4-ol
• 别名: 1-[2,4-bis(allyloxy)benzyl]-4-(1H-imidazol-1-ylmethyl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.253276
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.4289459
• LogD (pH = 7.4): 1.6211989
• Log P: 2.2105548
• 摩尔折射率: 111.4069 cm^3
• 极化性: 42.8788 Å^3
• 极化表面积: 59.75 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.55
• LOG S: -3.17
• 极化表面积: 59.75 Å^2
• 可自由旋转的化学键: 10