N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-3-amine

• ChemBase编号: 419363
• 分子式: C25H32N4O3
• 平均质量: 436.54658
• 单一同位素质量: 436.2474409
• SMILES: n1c(noc1CN1CC(N(CCc2cc(c(cc2)OC)OC)C)CCC1)c1ccccc1
• Canonical SMILES: COc1cc(CCN(C2CCCN(C2)Cc2onc(n2)c2ccccc2)C)ccc1OC
• InChI: InChI=1S/C25H32N4O3/c1-28(15-13-19-11-12-22(30-2)23(16-19)31-3)21-10-7-14-29(17-21)18-24-26-25(27-32-24)20-8-5-4-6-9-20/h4-6,8-9,11-12,16,21H,7,10,13-15,17-18H2,1-3H3
• InChIKey: ZXTCJWGCOWPODW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-3-amine
• IUPAC传统名: N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-3-amine
• 别名: N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-3-piperidinamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.7685134
• LogD (pH = 7.4): 2.1418312
• Log P: 4.2919664
• 摩尔折射率: 137.4792 cm^3
• 极化性: 49.167282 Å^3
• 极化表面积: 63.86 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: 7
• 质子供体: 0
• Log P: 4.07
• LOG S: -2.58
• 极化表面积: 63.86 Å^2
• 可自由旋转的化学键: 7