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

• ChemBase编号: 523484
• 分子式: C22H32N4O
• 平均质量: 368.51568
• 单一同位素质量: 368.25761166
• SMILES: c1(C2CN(C(=O)c3ccc(cc3)C(C)C)CCC2)n(ccn1)CCN(C)C
• Canonical SMILES: CN(CCn1ccnc1C1CCCN(C1)C(=O)c1ccc(cc1)C(C)C)C
• InChI: InChI=1S/C22H32N4O/c1-17(2)18-7-9-19(10-8-18)22(27)26-12-5-6-20(16-26)21-23-11-13-25(21)15-14-24(3)4/h7-11,13,17,20H,5-6,12,14-16H2,1-4H3
• InChIKey: NKOBCVGNNWFEAP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.2960096
• LogD (pH = 7.4): 1.6594633
• Log P: 3.1887724
• 摩尔折射率: 111.0741 cm^3
• 极化性: 42.308716 Å^3
• 极化表面积: 41.37 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: 2.12
• LOG S: -3.7
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 6