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

• ChemBase编号: 347173
• 分子式: C20H29F3N2O3
• 平均质量: 402.4510696
• 单一同位素质量: 402.21302746
• SMILES: N1(C(=O)CCC(F)(F)F)CC(N(CCc2cc(c(cc2)OC)OC)C)CCC1
• Canonical SMILES: COc1cc(CCN(C2CCCN(C2)C(=O)CCC(F)(F)F)C)ccc1OC
• InChI: InChI=1S/C20H29F3N2O3/c1-24(12-9-15-6-7-17(27-2)18(13-15)28-3)16-5-4-11-25(14-16)19(26)8-10-20(21,22)23/h6-7,13,16H,4-5,8-12,14H2,1-3H3
• InChIKey: YMNRNSCDGQBGTR-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)-4,4,4-trifluorobutan-1-one
• IUPAC传统名: 1-(3-{[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino}piperidin-1-yl)-4,4,4-trifluorobutan-1-one
• 别名: N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-(4,4,4-trifluorobutanoyl)-3-piperidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.2137838
• LogD (pH = 7.4): 1.4230036
• Log P: 2.9343307
• 摩尔折射率: 101.7948 cm^3
• 极化性: 38.63627 Å^3
• 极化表面积: 42.01 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: 4
• 质子供体: 0
• Log P: 2.27
• LOG S: -2.89
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 6