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

• ChemBase编号: 817159
• 分子式: C22H30N2O3S
• 平均质量: 402.5502
• 单一同位素质量: 402.19771383
• SMILES: N1(C(=O)Cc2sccc2)CC(N(CCc2cc(c(cc2)OC)OC)C)CCC1
• Canonical SMILES: COc1cc(CCN(C2CCCN(C2)C(=O)Cc2cccs2)C)ccc1OC
• InChI: InChI=1S/C22H30N2O3S/c1-23(12-10-17-8-9-20(26-2)21(14-17)27-3)18-6-4-11-24(16-18)22(25)15-19-7-5-13-28-19/h5,7-9,13-14,18H,4,6,10-12,15-16H2,1-3H3
• InChIKey: HPDYLRGGIBCXNU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.19817579
• LogD (pH = 7.4): 1.8349663
• Log P: 3.3462858
• 摩尔折射率: 113.3954 cm^3
• 极化性: 43.953598 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: 4.69
• LOG S: -3.34
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 6