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

• ChemBase编号: 370103
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: C(=O)(N1CCC(Oc2cc(ccc2)C)CC1)CC(n1cncc1)C
• Canonical SMILES: Cc1cccc(c1)OC1CCN(CC1)C(=O)CC(n1cncc1)C
• InChI: InChI=1S/C19H25N3O2/c1-15-4-3-5-18(12-15)24-17-6-9-21(10-7-17)19(23)13-16(2)22-11-8-20-14-22/h3-5,8,11-12,14,16-17H,6-7,9-10,13H2,1-2H3
• InChIKey: WRYRPSYOTRFOLC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.48679
• LogD (pH = 7.4): 1.9513484
• Log P: 2.0160651
• 摩尔折射率: 93.7533 cm^3
• 极化性: 36.230244 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: 2.61
• LOG S: -3.82
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 5