{[1-(2-methoxyethyl)piperidin-4-yl]methyl}(methyl){[5-methyl-2-(4-phenylphenyl)-1,3-oxazol-4-yl]methyl}amine

• ChemBase编号: 456618
• 分子式: C27H35N3O2
• 平均质量: 433.5857
• 单一同位素质量: 433.27292738
• SMILES: n1c(c(oc1c1ccc(cc1)c1ccccc1)C)CN(CC1CCN(CC1)CCOC)C
• Canonical SMILES: COCCN1CCC(CC1)CN(Cc1nc(oc1C)c1ccc(cc1)c1ccccc1)C
• InChI: InChI=1S/C27H35N3O2/c1-21-26(20-29(2)19-22-13-15-30(16-14-22)17-18-31-3)28-27(32-21)25-11-9-24(10-12-25)23-7-5-4-6-8-23/h4-12,22H,13-20H2,1-3H3
• InChIKey: SUPAPPLOVRHTDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[1-(2-methoxyethyl)piperidin-4-yl]methyl}(methyl){[5-methyl-2-(4-phenylphenyl)-1,3-oxazol-4-yl]methyl}amine
• IUPAC传统名: {[1-(2-methoxyethyl)piperidin-4-yl]methyl}(methyl){[5-methyl-2-(4-phenylphenyl)-1,3-oxazol-4-yl]methyl}amine
• 别名: 1-[2-(4-biphenylyl)-5-methyl-1,3-oxazol-4-yl]-N-{[1-(2-methoxyethyl)-4-piperidinyl]methyl}-N-methylmethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.4644506
• LogD (pH = 7.4): 1.811318
• Log P: 4.2499943
• 摩尔折射率: 141.488 cm^3
• 极化性: 52.65167 Å^3
• 极化表面积: 41.74 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.58
• LOG S: -3.91
• 极化表面积: 41.74 Å^2
• 可自由旋转的化学键: 8