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

• ChemBase编号: 438267
• 分子式: C22H32N4O2
• 平均质量: 384.51508
• 单一同位素质量: 384.25252628
• SMILES: C(=O)(N1CCC(c2n(ccn2)CCCN(C)C)CC1)c1c(cc(cc1)OC)C
• Canonical SMILES: COc1ccc(c(c1)C)C(=O)N1CCC(CC1)c1nccn1CCCN(C)C
• InChI: InChI=1S/C22H32N4O2/c1-17-16-19(28-4)6-7-20(17)22(27)26-13-8-18(9-14-26)21-23-10-15-25(21)12-5-11-24(2)3/h6-7,10,15-16,18H,5,8-9,11-14H2,1-4H3
• InChIKey: PUDFRQYNTTZYPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (3-{2-[1-(4-methoxy-2-methylbenzoyl)piperidin-4-yl]-1H-imidazol-1-yl}propyl)dimethylamine
• IUPAC传统名: (3-{2-[1-(4-methoxy-2-methylbenzoyl)piperidin-4-yl]imidazol-1-yl}propyl)dimethylamine
• 别名: (3-{2-[1-(4-methoxy-2-methylbenzoyl)piperidin-4-yl]-1H-imidazol-1-yl}propyl)dimethylamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.893415
• LogD (pH = 7.4): -0.06802362
• Log P: 2.2035656
• 摩尔折射率: 113.4071 cm^3
• 极化性: 42.981358 Å^3
• 极化表面积: 50.6 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: 4
• 质子供体: 0
• Log P: 1.93
• LOG S: -3.65
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 7