dimethyl[3-(2-{1-[4-(propan-2-yl)benzoyl]piperidin-4-yl}-1H-imidazol-1-yl)propyl]amine

• ChemBase编号: 792825
• 分子式: C23H34N4O
• 平均质量: 382.54226
• 单一同位素质量: 382.27326173
• SMILES: c1(n(ccn1)CCCN(C)C)C1CCN(C(=O)c2ccc(cc2)C(C)C)CC1
• Canonical SMILES: CN(CCCn1ccnc1C1CCN(CC1)C(=O)c1ccc(cc1)C(C)C)C
• InChI: InChI=1S/C23H34N4O/c1-18(2)19-6-8-21(9-7-19)23(28)27-15-10-20(11-16-27)22-24-12-17-26(22)14-5-13-25(3)4/h6-9,12,17-18,20H,5,10-11,13-16H2,1-4H3
• InChIKey: KROPMTFWMNUVQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl[3-(2-{1-[4-(propan-2-yl)benzoyl]piperidin-4-yl}-1H-imidazol-1-yl)propyl]amine
• IUPAC传统名: (3-{2-[1-(4-isopropylbenzoyl)piperidin-4-yl]imidazol-1-yl}propyl)dimethylamine
• 别名: (3-{2-[1-(4-isopropylbenzoyl)piperidin-4-yl]-1H-imidazol-1-yl}propyl)dimethylamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.0041559
• LogD (pH = 7.4): 0.8212354
• Log P: 3.0928247
• 摩尔折射率: 116.0935 cm^3
• 极化性: 44.152687 Å^3
• 极化表面积: 41.37 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: 2.29
• LOG S: -3.94
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 7