N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(2-fluorobenzenesulfonyl)-N-methylpiperidin-3-amine

• ChemBase编号: 400186
• 分子式: C22H29FN2O4S
• 平均质量: 436.5400632
• 单一同位素质量: 436.18320664
• SMILES: S(=O)(=O)(N1CC(N(CCc2cc(c(cc2)OC)OC)C)CCC1)c1c(F)cccc1
• Canonical SMILES: COc1cc(CCN(C2CCCN(C2)S(=O)(=O)c2ccccc2F)C)ccc1OC
• InChI: InChI=1S/C22H29FN2O4S/c1-24(14-12-17-10-11-20(28-2)21(15-17)29-3)18-7-6-13-25(16-18)30(26,27)22-9-5-4-8-19(22)23/h4-5,8-11,15,18H,6-7,12-14,16H2,1-3H3
• InChIKey: LETRRQBFANTHGI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.7870371
• LogD (pH = 7.4): 2.5592752
• Log P: 3.3513315
• 摩尔折射率: 115.75 cm^3
• 极化性: 45.367336 Å^3
• 极化表面积: 59.08 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: 6
• 质子供体: 0
• Log P: 4.15
• LOG S: -2.41
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 5