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

• ChemBase编号: 429094
• 分子式: C26H34N2O2
• 平均质量: 406.56036
• 单一同位素质量: 406.26202834
• SMILES: N1(C(=O)CCC2CN(Cc3cc(c4c(C)cccc4)ccc3)CCC2)CCOCC1
• Canonical SMILES: O=C(N1CCOCC1)CCC1CCCN(C1)Cc1cccc(c1)c1ccccc1C
• InChI: InChI=1S/C26H34N2O2/c1-21-6-2-3-10-25(21)24-9-4-7-23(18-24)20-27-13-5-8-22(19-27)11-12-26(29)28-14-16-30-17-15-28/h2-4,6-7,9-10,18,22H,5,8,11-17,19-20H2,1H3
• InChIKey: COODGUSOAVDXFO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.96496093
• LogD (pH = 7.4): 2.4096277
• Log P: 4.281433
• 摩尔折射率: 122.9492 cm^3
• 极化性: 49.004997 Å^3
• 极化表面积: 32.78 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: 4.27
• LOG S: -3.89
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6