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

• ChemBase编号: 600530
• 分子式: C22H32N4O
• 平均质量: 368.51568
• 单一同位素质量: 368.25761166
• SMILES: C(=O)(N1CC(c2n(ccn2)CCCN(C)C)CCC1)c1c(c(ccc1)C)C
• Canonical SMILES: CN(CCCn1ccnc1C1CCCN(C1)C(=O)c1cccc(c1C)C)C
• InChI: InChI=1S/C22H32N4O/c1-17-8-5-10-20(18(17)2)22(27)26-13-6-9-19(16-26)21-23-11-15-25(21)14-7-12-24(3)4/h5,8,10-11,15,19H,6-7,9,12-14,16H2,1-4H3
• InChIKey: QVMQROUUGTXSLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (3-{2-[1-(2,3-dimethylbenzoyl)piperidin-3-yl]-1H-imidazol-1-yl}propyl)dimethylamine
• IUPAC传统名: (3-{2-[1-(2,3-dimethylbenzoyl)piperidin-3-yl]imidazol-1-yl}propyl)dimethylamine
• 别名: (3-{2-[1-(2,3-dimethylbenzoyl)-3-piperidinyl]-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): -1.052711
• LogD (pH = 7.4): 0.7607167
• Log P: 3.0305657
• 摩尔折射率: 111.8311 cm^3
• 极化性: 42.233177 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