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

• ChemBase编号: 784434
• 分子式: C23H31N3O3S
• 平均质量: 429.57554
• 单一同位素质量: 429.20861287
• SMILES: N1(C(=O)CSc2ccncc2)CC(N(CCc2cc(c(cc2)OC)OC)C)CCC1
• Canonical SMILES: COc1cc(CCN(C2CCCN(C2)C(=O)CSc2ccncc2)C)ccc1OC
• InChI: InChI=1S/C23H31N3O3S/c1-25(14-10-18-6-7-21(28-2)22(15-18)29-3)19-5-4-13-26(16-19)23(27)17-30-20-8-11-24-12-9-20/h6-9,11-12,15,19H,4-5,10,13-14,16-17H2,1-3H3
• InChIKey: UNERVTCVAXXSIH-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-(pyridin-4-ylsulfanyl)ethan-1-one
• IUPAC传统名: 1-(3-{[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino}piperidin-1-yl)-2-(pyridin-4-ylsulfanyl)ethanone
• 别名: N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-[(4-pyridinylthio)acetyl]-3-piperidinamine

理论计算性质

JChem

• Acid pKa: 18.832518
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.87719095
• LogD (pH = 7.4): 0.8600542
• Log P: 2.3728504
• 摩尔折射率: 122.0321 cm^3
• 极化性: 47.449978 Å^3
• 极化表面积: 54.9 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: 5
• 质子供体: 0
• Log P: 3.11
• LOG S: -2.31
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 7