2-(4-chloro-2-methylphenoxy)-1-[3-(1H-imidazol-1-ylmethyl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 785995
• 分子式: C18H22ClN3O2
• 平均质量: 347.83918
• 单一同位素质量: 347.14005464
• SMILES: N1(C(=O)COc2c(cc(cc2)Cl)C)CC(Cn2cncc2)CCC1
• Canonical SMILES: Clc1ccc(c(c1)C)OCC(=O)N1CCCC(C1)Cn1cncc1
• InChI: InChI=1S/C18H22ClN3O2/c1-14-9-16(19)4-5-17(14)24-12-18(23)22-7-2-3-15(11-22)10-21-8-6-20-13-21/h4-6,8-9,13,15H,2-3,7,10-12H2,1H3
• InChIKey: ZKHCRCGFWYXAJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-chloro-2-methylphenoxy)-1-[3-(1H-imidazol-1-ylmethyl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(4-chloro-2-methylphenoxy)-1-[3-(imidazol-1-ylmethyl)piperidin-1-yl]ethanone
• 别名: 1-[(4-chloro-2-methylphenoxy)acetyl]-3-(1H-imidazol-1-ylmethyl)piperidine

理论计算性质

JChem

• Acid pKa: 16.583157
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9360902
• LogD (pH = 7.4): 2.4003015
• Log P: 2.4686794
• 摩尔折射率: 94.1591 cm^3
• 极化性: 36.265892 Å^3
• 极化表面积: 47.36 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: 0
• Log P: 2.52
• LOG S: -3.89
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 5