[(dimethyl-1,2-oxazol-4-yl)methyl]({1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl}methyl)methylamine

• ChemBase编号: 582561
• 分子式: C22H33N3O2
• 平均质量: 371.51632
• 单一同位素质量: 371.25727731
• SMILES: c1(c(onc1C)C)CN(CC1CN(CCc2ccc(cc2)OC)CCC1)C
• Canonical SMILES: COc1ccc(cc1)CCN1CCCC(C1)CN(Cc1c(C)noc1C)C
• InChI: InChI=1S/C22H33N3O2/c1-17-22(18(2)27-23-17)16-24(3)14-20-6-5-12-25(15-20)13-11-19-7-9-21(26-4)10-8-19/h7-10,20H,5-6,11-16H2,1-4H3
• InChIKey: LZCGGYBNHZMWCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(dimethyl-1,2-oxazol-4-yl)methyl]({1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl}methyl)methylamine
• IUPAC传统名: [(dimethyl-1,2-oxazol-4-yl)methyl]({1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl}methyl)methylamine
• 别名: 1-(3,5-dimethylisoxazol-4-yl)-N-({1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-N-methylmethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.9705034
• LogD (pH = 7.4): 0.57114846
• Log P: 2.9945462
• 摩尔折射率: 111.785 cm^3
• 极化性: 42.60979 Å^3
• 极化表面积: 41.74 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.45
• LOG S: -3.85
• 极化表面积: 41.74 Å^2
• 可自由旋转的化学键: 8