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

• ChemBase编号: 621691
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: N1(C(=O)CCn2cncc2)CC(COc2ccc(cc2)C)CCC1
• Canonical SMILES: Cc1ccc(cc1)OCC1CCCN(C1)C(=O)CCn1cncc1
• InChI: InChI=1S/C19H25N3O2/c1-16-4-6-18(7-5-16)24-14-17-3-2-10-22(13-17)19(23)8-11-21-12-9-20-15-21/h4-7,9,12,15,17H,2-3,8,10-11,13-14H2,1H3
• InChIKey: UKWDQIQHEAIBEB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5691962
• LogD (pH = 7.4): 2.0334291
• Log P: 2.1016476
• 摩尔折射率: 94.0537 cm^3
• 极化性: 36.22997 Å^3
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.6
• LOG S: -3.81
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 6