(3-{2-[1-(3,4-dimethylbenzoyl)piperidin-3-yl]-1H-imidazol-1-yl}propyl)dimethylamine

• ChemBase编号: 714248
• 分子式: C22H32N4O
• 平均质量: 368.51568
• 单一同位素质量: 368.25761166
• SMILES: c1(C2CN(C(=O)c3cc(c(cc3)C)C)CCC2)n(ccn1)CCCN(C)C
• Canonical SMILES: CN(CCCn1ccnc1C1CCCN(C1)C(=O)c1ccc(c(c1)C)C)C
• InChI: InChI=1S/C22H32N4O/c1-17-8-9-19(15-18(17)2)22(27)26-12-5-7-20(16-26)21-23-10-14-25(21)13-6-11-24(3)4/h8-10,14-15,20H,5-7,11-13,16H2,1-4H3
• InChIKey: NCTVHHFINXXMQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (3-{2-[1-(3,4-dimethylbenzoyl)piperidin-3-yl]-1H-imidazol-1-yl}propyl)dimethylamine
• IUPAC传统名: (3-{2-[1-(3,4-dimethylbenzoyl)piperidin-3-yl]imidazol-1-yl}propyl)dimethylamine
• 别名: (3-{2-[1-(3,4-dimethylbenzoyl)piperidin-3-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): -1.0527109
• LogD (pH = 7.4): 0.7607167
• Log P: 3.0305657
• 摩尔折射率: 111.8311 cm^3
• 极化性: 42.23224 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: 1.92
• LOG S: -3.53
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 6