3-(1-{[1-(4-methoxyphenyl)-1H-imidazol-2-yl]methyl}piperidin-3-yl)-1-(morpholin-4-yl)propan-1-one

• ChemBase编号: 540226
• 分子式: C23H32N4O3
• 平均质量: 412.52518
• 单一同位素质量: 412.2474409
• SMILES: c1(n(c2ccc(cc2)OC)ccn1)CN1CC(CCC(=O)N2CCOCC2)CCC1
• Canonical SMILES: COc1ccc(cc1)n1ccnc1CN1CCCC(C1)CCC(=O)N1CCOCC1
• InChI: InChI=1S/C23H32N4O3/c1-29-21-7-5-20(6-8-21)27-12-10-24-22(27)18-25-11-2-3-19(17-25)4-9-23(28)26-13-15-30-16-14-26/h5-8,10,12,19H,2-4,9,11,13-18H2,1H3
• InChIKey: XPFIOKYZGIMVHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-{[1-(4-methoxyphenyl)-1H-imidazol-2-yl]methyl}piperidin-3-yl)-1-(morpholin-4-yl)propan-1-one
• IUPAC传统名: 3-(1-{[1-(4-methoxyphenyl)imidazol-2-yl]methyl}piperidin-3-yl)-1-(morpholin-4-yl)propan-1-one
• 别名: 4-[3-(1-{[1-(4-methoxyphenyl)-1H-imidazol-2-yl]methyl}-3-piperidinyl)propanoyl]morpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.0813222
• LogD (pH = 7.4): 1.4818153
• Log P: 1.7994459
• 摩尔折射率: 126.5104 cm^3
• 极化性: 45.83551 Å^3
• 极化表面积: 59.83 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: 6
• 质子供体: 0
• Log P: 1.96
• LOG S: -1.58
• 极化表面积: 59.83 Å^2
• 可自由旋转的化学键: 6