2-(4-chloro-2-methylphenoxy)-1-[4-(1-methyl-1H-imidazol-2-yl)piperidin-1-yl]propan-1-one

• ChemBase编号: 818955
• 分子式: C19H24ClN3O2
• 平均质量: 361.86576
• 单一同位素质量: 361.1557047
• SMILES: c1(n(ccn1)C)C1CCN(C(=O)C(Oc2c(cc(cc2)Cl)C)C)CC1
• Canonical SMILES: Clc1ccc(c(c1)C)OC(C(=O)N1CCC(CC1)c1nccn1C)C
• InChI: InChI=1S/C19H24ClN3O2/c1-13-12-16(20)4-5-17(13)25-14(2)19(24)23-9-6-15(7-10-23)18-21-8-11-22(18)3/h4-5,8,11-12,14-15H,6-7,9-10H2,1-3H3
• InChIKey: INQWFFCXMYQDIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-chloro-2-methylphenoxy)-1-[4-(1-methyl-1H-imidazol-2-yl)piperidin-1-yl]propan-1-one
• IUPAC传统名: 2-(4-chloro-2-methylphenoxy)-1-[4-(1-methylimidazol-2-yl)piperidin-1-yl]propan-1-one
• 别名: 1-[2-(4-chloro-2-methylphenoxy)propanoyl]-4-(1-methyl-1H-imidazol-2-yl)piperidine

理论计算性质

JChem

• Acid pKa: 17.291862
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4222806
• LogD (pH = 7.4): 3.0855372
• Log P: 3.1181707
• 摩尔折射率: 98.6497 cm^3
• 极化性: 38.022854 Å^3
• 极化表面积: 47.36 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: 0
• Log P: 2.71
• LOG S: -4.15
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 4