3-methoxy-N-methyl-N-[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-3-yl)methyl]propanamide

• ChemBase编号: 699183
• 分子式: C20H29F3N2O2
• 平均质量: 386.4516696
• 单一同位素质量: 386.21811284
• SMILES: C(c1cc(CCN2CC(CN(C(=O)CCOC)C)CCC2)ccc1)(F)(F)F
• Canonical SMILES: COCCC(=O)N(CC1CCCN(C1)CCc1cccc(c1)C(F)(F)F)C
• InChI: InChI=1S/C20H29F3N2O2/c1-24(19(26)9-12-27-2)14-17-6-4-10-25(15-17)11-8-16-5-3-7-18(13-16)20(21,22)23/h3,5,7,13,17H,4,6,8-12,14-15H2,1-2H3
• InChIKey: JNFMQEKYGMCLQQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.3170479
• LogD (pH = 7.4): 1.2608579
• Log P: 2.8999014
• 摩尔折射率: 100.9237 cm^3
• 极化性: 37.90578 Å^3
• 极化表面积: 32.78 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: 3
• 质子供体: 0
• Log P: 3.11
• LOG S: -3.49
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 7