1-[4-(1-butyl-1H-imidazol-2-yl)piperidin-1-yl]-3-[4-(dimethylamino)phenyl]propan-1-one

• ChemBase编号: 377301
• 分子式: C23H34N4O
• 平均质量: 382.54226
• 单一同位素质量: 382.27326173
• SMILES: c1(n(ccn1)CCCC)C1CCN(C(=O)CCc2ccc(N(C)C)cc2)CC1
• Canonical SMILES: CCCCn1ccnc1C1CCN(CC1)C(=O)CCc1ccc(cc1)N(C)C
• InChI: InChI=1S/C23H34N4O/c1-4-5-15-27-18-14-24-23(27)20-12-16-26(17-13-20)22(28)11-8-19-6-9-21(10-7-19)25(2)3/h6-7,9-10,14,18,20H,4-5,8,11-13,15-17H2,1-3H3
• InChIKey: NHHCOBYVFZHXIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(1-butyl-1H-imidazol-2-yl)piperidin-1-yl]-3-[4-(dimethylamino)phenyl]propan-1-one
• IUPAC传统名: 1-[4-(1-butylimidazol-2-yl)piperidin-1-yl]-3-[4-(dimethylamino)phenyl]propan-1-one
• 别名: (4-{3-[4-(1-butyl-1H-imidazol-2-yl)-1-piperidinyl]-3-oxopropyl}phenyl)dimethylamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.8426049
• LogD (pH = 7.4): 3.5937858
• Log P: 3.625888
• 摩尔折射率: 115.9728 cm^3
• 极化性: 44.060387 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.8
• LOG S: -5.23
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 8