2,4-dichloro-3-({4-[(2-methyl-1H-imidazol-1-yl)methyl]piperidin-1-yl}methyl)phenol

• ChemBase编号: 356436
• 分子式: C17H21Cl2N3O
• 平均质量: 354.27414
• 单一同位素质量: 353.10616767
• SMILES: c1(c(c(ccc1Cl)O)Cl)CN1CCC(Cn2c(ncc2)C)CC1
• Canonical SMILES: Clc1ccc(c(c1CN1CCC(CC1)Cn1ccnc1C)Cl)O
• InChI: InChI=1S/C17H21Cl2N3O/c1-12-20-6-9-22(12)10-13-4-7-21(8-5-13)11-14-15(18)2-3-16(23)17(14)19/h2-3,6,9,13,23H,4-5,7-8,10-11H2,1H3
• InChIKey: WVHRJPFQBOBWOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,4-dichloro-3-({4-[(2-methyl-1H-imidazol-1-yl)methyl]piperidin-1-yl}methyl)phenol
• IUPAC传统名: 2,4-dichloro-3-({4-[(2-methylimidazol-1-yl)methyl]piperidin-1-yl}methyl)phenol
• 别名: 2,4-dichloro-3-({4-[(2-methyl-1H-imidazol-1-yl)methyl]piperidin-1-yl}methyl)phenol

理论计算性质

JChem

• Acid pKa: 7.7618484
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.8101582
• LogD (pH = 7.4): 2.6171165
• Log P: 2.496273
• 摩尔折射率: 94.8224 cm^3
• 极化性: 36.48546 Å^3
• 极化表面积: 41.29 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: 3
• 质子供体: 1
• Log P: 2.95
• LOG S: -2.71
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 4