4-(1H-imidazol-1-yl)-1-[3-(3-methylphenoxymethyl)piperidin-1-yl]butan-1-one

• ChemBase编号: 388523
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: N1(C(=O)CCCn2cncc2)CC(COc2cc(ccc2)C)CCC1
• Canonical SMILES: Cc1cccc(c1)OCC1CCCN(C1)C(=O)CCCn1cncc1
• InChI: InChI=1S/C20H27N3O2/c1-17-5-2-7-19(13-17)25-15-18-6-3-11-23(14-18)20(24)8-4-10-22-12-9-21-16-22/h2,5,7,9,12-13,16,18H,3-4,6,8,10-11,14-15H2,1H3
• InChIKey: OIJHBIDNXVFFJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1H-imidazol-1-yl)-1-[3-(3-methylphenoxymethyl)piperidin-1-yl]butan-1-one
• IUPAC传统名: 4-(imidazol-1-yl)-1-[3-(3-methylphenoxymethyl)piperidin-1-yl]butan-1-one
• 别名: 1-[4-(1H-imidazol-1-yl)butanoyl]-3-[(3-methylphenoxy)methyl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.857444
• LogD (pH = 7.4): 2.3216105
• Log P: 2.3903086
• 摩尔折射率: 98.8087 cm^3
• 极化性: 38.072212 Å^3
• 极化表面积: 47.36 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: 3
• 质子供体: 0
• Log P: 2.82
• LOG S: -4.1
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 7