({1-[2-(4-chlorophenyl)ethyl]piperidin-3-yl}methyl)(methyl)[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amine

• ChemBase编号: 577304
• 分子式: C19H27ClN4O
• 平均质量: 362.89688
• 单一同位素质量: 362.18733918
• SMILES: n1c(noc1C)CN(CC1CN(CCc2ccc(Cl)cc2)CCC1)C
• Canonical SMILES: CN(Cc1noc(n1)C)CC1CCCN(C1)CCc1ccc(cc1)Cl
• InChI: InChI=1S/C19H27ClN4O/c1-15-21-19(22-25-15)14-23(2)12-17-4-3-10-24(13-17)11-9-16-5-7-18(20)8-6-16/h5-8,17H,3-4,9-14H2,1-2H3
• InChIKey: WGHCINDUXRXSJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({1-[2-(4-chlorophenyl)ethyl]piperidin-3-yl}methyl)(methyl)[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amine
• IUPAC传统名: ({1-[2-(4-chlorophenyl)ethyl]piperidin-3-yl}methyl)(methyl)[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amine
• 别名: ({1-[2-(4-chlorophenyl)ethyl]piperidin-3-yl}methyl)methyl[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.17694981
• LogD (pH = 7.4): 1.3560848
• Log P: 3.4760969
• 摩尔折射率: 103.5109 cm^3
• 极化性: 39.315178 Å^3
• 极化表面积: 45.4 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: 5
• 质子供体: 0
• Log P: 3.13
• LOG S: -3.51
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 7