1-[3-(4-methoxyphenoxymethyl)piperidin-1-yl]-3-(2-methyl-1H-imidazol-1-yl)propan-1-one

• ChemBase编号: 694431
• 分子式: C20H27N3O3
• 平均质量: 357.44668
• 单一同位素质量: 357.20524174
• SMILES: N1(C(=O)CCn2c(ncc2)C)CC(COc2ccc(cc2)OC)CCC1
• Canonical SMILES: COc1ccc(cc1)OCC1CCCN(C1)C(=O)CCn1ccnc1C
• InChI: InChI=1S/C20H27N3O3/c1-16-21-10-13-22(16)12-9-20(24)23-11-3-4-17(14-23)15-26-19-7-5-18(25-2)6-8-19/h5-8,10,13,17H,3-4,9,11-12,14-15H2,1-2H3
• InChIKey: PLUSUFSDSFRHIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(4-methoxyphenoxymethyl)piperidin-1-yl]-3-(2-methyl-1H-imidazol-1-yl)propan-1-one
• IUPAC传统名: 1-[3-(4-methoxyphenoxymethyl)piperidin-1-yl]-3-(2-methylimidazol-1-yl)propan-1-one
• 别名: 3-[(4-methoxyphenoxy)methyl]-1-[3-(2-methyl-1H-imidazol-1-yl)propanoyl]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.5411495
• LogD (pH = 7.4): 1.3099053
• Log P: 1.5536196
• 摩尔折射率: 99.9164 cm^3
• 极化性: 38.752144 Å^3
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.19
• LOG S: -3.68
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 7