2-(3-chlorophenoxy)-1-[4-(1-ethyl-1H-imidazol-2-yl)piperidin-1-yl]propan-1-one

• ChemBase编号: 640643
• 分子式: C19H24ClN3O2
• 平均质量: 361.86576
• 单一同位素质量: 361.1557047
• SMILES: c1(n(ccn1)CC)C1CCN(C(=O)C(Oc2cc(Cl)ccc2)C)CC1
• Canonical SMILES: CCn1ccnc1C1CCN(CC1)C(=O)C(Oc1cccc(c1)Cl)C
• InChI: InChI=1S/C19H24ClN3O2/c1-3-22-12-9-21-18(22)15-7-10-23(11-8-15)19(24)14(2)25-17-6-4-5-16(20)13-17/h4-6,9,12-15H,3,7-8,10-11H2,1-2H3
• InChIKey: GGHVLRCQEFUIDY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-chlorophenoxy)-1-[4-(1-ethyl-1H-imidazol-2-yl)piperidin-1-yl]propan-1-one
• IUPAC传统名: 2-(3-chlorophenoxy)-1-[4-(1-ethylimidazol-2-yl)piperidin-1-yl]propan-1-one
• 别名: 1-[2-(3-chlorophenoxy)propanoyl]-4-(1-ethyl-1H-imidazol-2-yl)piperidine

理论计算性质

JChem

• Acid pKa: 17.292305
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2790508
• LogD (pH = 7.4): 2.9307563
• Log P: 2.9615571
• 摩尔折射率: 98.3571 cm^3
• 极化性: 38.105976 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: 2.92
• LOG S: -4.33
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 5