2-(cyclohex-1-en-1-yl)-1-(3-{[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino}piperidin-1-yl)ethan-1-one

• ChemBase编号: 559340
• 分子式: C24H36N2O3
• 平均质量: 400.55424
• 单一同位素质量: 400.27259302
• SMILES: N1(C(=O)CC2=CCCCC2)CC(N(CCc2cc(c(cc2)OC)OC)C)CCC1
• Canonical SMILES: COc1cc(CCN(C2CCCN(C2)C(=O)CC2=CCCCC2)C)ccc1OC
• InChI: InChI=1S/C24H36N2O3/c1-25(15-13-20-11-12-22(28-2)23(16-20)29-3)21-10-7-14-26(18-21)24(27)17-19-8-5-4-6-9-19/h8,11-12,16,21H,4-7,9-10,13-15,17-18H2,1-3H3
• InChIKey: LLYQJPXQJBVJER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(cyclohex-1-en-1-yl)-1-(3-{[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino}piperidin-1-yl)ethan-1-one
• IUPAC传统名: 2-(cyclohex-1-en-1-yl)-1-(3-{[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino}piperidin-1-yl)ethanone
• 别名: 1-(1-cyclohexen-1-ylacetyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-piperidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.3474785
• LogD (pH = 7.4): 1.9842691
• Log P: 3.4955888
• 摩尔折射率: 118.4109 cm^3
• 极化性: 45.790188 Å^3
• 极化表面积: 42.01 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: 4
• 质子供体: 0
• Log P: 4.17
• LOG S: -3.5
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 6