(3-{2-[1-(2-methoxy-6-methylbenzoyl)piperidin-3-yl]-1H-imidazol-1-yl}propyl)dimethylamine

• ChemBase编号: 634128
• 分子式: C22H32N4O2
• 平均质量: 384.51508
• 单一同位素质量: 384.25252628
• SMILES: C(=O)(N1CC(c2n(ccn2)CCCN(C)C)CCC1)c1c(OC)cccc1C
• Canonical SMILES: COc1cccc(c1C(=O)N1CCCC(C1)c1nccn1CCCN(C)C)C
• InChI: InChI=1S/C22H32N4O2/c1-17-8-5-10-19(28-4)20(17)22(27)26-13-6-9-18(16-26)21-23-11-15-25(21)14-7-12-24(2)3/h5,8,10-11,15,18H,6-7,9,12-14,16H2,1-4H3
• InChIKey: RVNHJPYVQRGBOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (3-{2-[1-(2-methoxy-6-methylbenzoyl)piperidin-3-yl]-1H-imidazol-1-yl}propyl)dimethylamine
• IUPAC传统名: (3-{2-[1-(2-methoxy-6-methylbenzoyl)piperidin-3-yl]imidazol-1-yl}propyl)dimethylamine
• 别名: (3-{2-[1-(2-methoxy-6-methylbenzoyl)-3-piperidinyl]-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): -1.7238035
• LogD (pH = 7.4): 0.08962401
• Log P: 2.359473
• 摩尔折射率: 113.2531 cm^3
• 极化性: 42.98389 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: 1.73
• LOG S: -3.48
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 7