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

• ChemBase编号: 747349
• 分子式: C24H34N2O3S
• 平均质量: 430.60336
• 单一同位素质量: 430.22901396
• SMILES: N1(C(=O)CCCc2sccc2)CC(N(CCc2cc(c(cc2)OC)OC)C)CCC1
• Canonical SMILES: COc1cc(CCN(C2CCCN(C2)C(=O)CCCc2cccs2)C)ccc1OC
• InChI: InChI=1S/C24H34N2O3S/c1-25(15-13-19-11-12-22(28-2)23(17-19)29-3)20-7-5-14-26(18-20)24(27)10-4-8-21-9-6-16-30-21/h6,9,11-12,16-17,20H,4-5,7-8,10,13-15,18H2,1-3H3
• InChIKey: PQFMTKQMIXDXBO-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)-4-(thiophen-2-yl)butan-1-one
• IUPAC传统名: 1-(3-{[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino}piperidin-1-yl)-4-(thiophen-2-yl)butan-1-one
• 别名: N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-[4-(2-thienyl)butanoyl]-3-piperidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0873086
• LogD (pH = 7.4): 2.724096
• Log P: 4.235423
• 摩尔折射率: 122.7514 cm^3
• 极化性: 47.635033 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.93
• LOG S: -3.86
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 8