N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-(pyridine-3-sulfonyl)piperidin-3-amine

• ChemBase编号: 349203
• 分子式: C21H29N3O4S
• 平均质量: 419.53766
• 单一同位素质量: 419.18787742
• SMILES: S(=O)(=O)(N1CC(N(CCc2cc(c(cc2)OC)OC)C)CCC1)c1cnccc1
• Canonical SMILES: COc1cc(CCN(C2CCCN(C2)S(=O)(=O)c2cccnc2)C)ccc1OC
• InChI: InChI=1S/C21H29N3O4S/c1-23(13-10-17-8-9-20(27-2)21(14-17)28-3)18-6-5-12-24(16-18)29(25,26)19-7-4-11-22-15-19/h4,7-9,11,14-15,18H,5-6,10,12-13,16H2,1-3H3
• InChIKey: CLBJVGSQSFZIPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-(pyridine-3-sulfonyl)piperidin-3-amine
• IUPAC传统名: N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-(pyridine-3-sulfonyl)piperidin-3-amine
• 别名: N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-(3-pyridinylsulfonyl)-3-piperidinamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.57335246
• LogD (pH = 7.4): 1.1989005
• Log P: 1.9909571
• 摩尔折射率: 113.3767 cm^3
• 极化性: 44.7982 Å^3
• 极化表面积: 71.97 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.66
• LOG S: -1.48
• 极化表面积: 71.97 Å^2
• 可自由旋转的化学键: 5