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

• ChemBase编号: 557227
• 分子式: C23H32N4O2
• 平均质量: 396.52578
• 单一同位素质量: 396.25252628
• SMILES: c1(n(c2cc(ccc2)C)ccn1)CN1CCC(CCC(=O)N2CCOCC2)CC1
• Canonical SMILES: Cc1cccc(c1)n1ccnc1CN1CCC(CC1)CCC(=O)N1CCOCC1
• InChI: InChI=1S/C23H32N4O2/c1-19-3-2-4-21(17-19)27-12-9-24-22(27)18-25-10-7-20(8-11-25)5-6-23(28)26-13-15-29-16-14-26/h2-4,9,12,17,20H,5-8,10-11,13-16,18H2,1H3
• InChIKey: ZMQSEOVXGDPGOV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.23059745
• LogD (pH = 7.4): 1.8983599
• Log P: 2.3925848
• 摩尔折射率: 125.1654 cm^3
• 极化性: 45.08883 Å^3
• 极化表面积: 50.6 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: 5
• 质子供体: 0
• Log P: 2.42
• LOG S: -2.88
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 6