3-{[3-(dimethylamino)propyl](methyl)amino}-N-[2-(trifluoromethyl)phenyl]piperidine-1-carboxamide

• ChemBase编号: 464347
• 分子式: C19H29F3N4O
• 平均质量: 386.4549696
• 单一同位素质量: 386.22934623
• SMILES: C(=O)(N1CC(N(CCCN(C)C)C)CCC1)Nc1c(C(F)(F)F)cccc1
• Canonical SMILES: CN(CCCN(C1CCCN(C1)C(=O)Nc1ccccc1C(F)(F)F)C)C
• InChI: InChI=1S/C19H29F3N4O/c1-24(2)11-7-12-25(3)15-8-6-13-26(14-15)18(27)23-17-10-5-4-9-16(17)19(20,21)22/h4-5,9-10,15H,6-8,11-14H2,1-3H3,(H,23,27)
• InChIKey: OJBZWMJIDJFGBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[3-(dimethylamino)propyl](methyl)amino}-N-[2-(trifluoromethyl)phenyl]piperidine-1-carboxamide
• IUPAC传统名: 3-{[3-(dimethylamino)propyl](methyl)amino}-N-[2-(trifluoromethyl)phenyl]piperidine-1-carboxamide
• 别名: 3-[[3-(dimethylamino)propyl](methyl)amino]-N-[2-(trifluoromethyl)phenyl]-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.149397
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.5903342
• LogD (pH = 7.4): 0.020762198
• Log P: 2.7654245
• 摩尔折射率: 103.4796 cm^3
• 极化性: 38.089687 Å^3
• 极化表面积: 38.82 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: 3
• 质子供体: 1
• Log P: 3.06
• LOG S: -3.04
• 极化表面积: 38.82 Å^2
• 可自由旋转的化学键: 5