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

• ChemBase编号: 718255
• 分子式: C18H24ClN3O
• 平均质量: 333.85566
• 单一同位素质量: 333.16079008
• SMILES: N1(Cc2c(cc(cc2)O)Cl)C(CCn2c(ncc2)C)CCCC1
• Canonical SMILES: Oc1ccc(c(c1)Cl)CN1CCCCC1CCn1ccnc1C
• InChI: InChI=1S/C18H24ClN3O/c1-14-20-8-11-21(14)10-7-16-4-2-3-9-22(16)13-15-5-6-17(23)12-18(15)19/h5-6,8,11-12,16,23H,2-4,7,9-10,13H2,1H3
• InChIKey: XMNKLAGQMKQFLZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.9276905
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.24814685
• LogD (pH = 7.4): 2.0742376
• Log P: 2.6846917
• 摩尔折射率: 94.4452 cm^3
• 极化性: 36.420017 Å^3
• 极化表面积: 41.29 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: 1
• Log P: 2.84
• LOG S: -2.47
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 5