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

• ChemBase编号: 636452
• 分子式: C21H32N4O3
• 平均质量: 388.50378
• 单一同位素质量: 388.2474409
• SMILES: n1c(noc1C(C)C)N1CC(N(CCc2cc(c(cc2)OC)OC)C)CCC1
• Canonical SMILES: COc1cc(CCN(C2CCCN(C2)c2noc(n2)C(C)C)C)ccc1OC
• InChI: InChI=1S/C21H32N4O3/c1-15(2)20-22-21(23-28-20)25-11-6-7-17(14-25)24(3)12-10-16-8-9-18(26-4)19(13-16)27-5/h8-9,13,15,17H,6-7,10-12,14H2,1-5H3
• InChIKey: OZSMVKAXXLYSTA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.7125615
• LogD (pH = 7.4): 2.223313
• Log P: 3.986689
• 摩尔折射率: 112.2151 cm^3
• 极化性: 42.10612 Å^3
• 极化表面积: 63.86 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: 6
• 质子供体: 0
• Log P: 2.22
• LOG S: -2.92
• 极化表面积: 63.86 Å^2
• 可自由旋转的化学键: 8