3-(1-methylpiperidin-2-yl)-N-{2-[2-(trifluoromethoxy)phenyl]ethyl}propanamide

• ChemBase编号: 859436
• 分子式: C18H25F3N2O2
• 平均质量: 358.3985096
• 单一同位素质量: 358.18681271
• SMILES: C(Oc1c(CCNC(=O)CCC2N(C)CCCC2)cccc1)(F)(F)F
• Canonical SMILES: O=C(CCC1CCCCN1C)NCCc1ccccc1OC(F)(F)F
• InChI: InChI=1S/C18H25F3N2O2/c1-23-13-5-4-7-15(23)9-10-17(24)22-12-11-14-6-2-3-8-16(14)25-18(19,20)21/h2-3,6,8,15H,4-5,7,9-13H2,1H3,(H,22,24)
• InChIKey: KYUIMDMDZVCTPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-methylpiperidin-2-yl)-N-{2-[2-(trifluoromethoxy)phenyl]ethyl}propanamide
• IUPAC传统名: 3-(1-methylpiperidin-2-yl)-N-{2-[2-(trifluoromethoxy)phenyl]ethyl}propanamide
• 别名: 3-(1-methyl-2-piperidinyl)-N-{2-[2-(trifluoromethoxy)phenyl]ethyl}propanamide

理论计算性质

JChem

• Acid pKa: 14.281496
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.5772373
• LogD (pH = 7.4): 1.8543988
• Log P: 3.9649394
• 摩尔折射率: 86.4961 cm^3
• 极化性: 34.331814 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.43
• LOG S: -4.74
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 8