3-methoxy-N-methyl-N-[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-4-yl)methyl]propanamide

• ChemBase编号: 753108
• 分子式: C20H29F3N2O2
• 平均质量: 386.4516696
• 单一同位素质量: 386.21811284
• SMILES: C(c1cc(CCN2CCC(CN(C(=O)CCOC)C)CC2)ccc1)(F)(F)F
• Canonical SMILES: COCCC(=O)N(CC1CCN(CC1)CCc1cccc(c1)C(F)(F)F)C
• InChI: InChI=1S/C20H29F3N2O2/c1-24(19(26)9-13-27-2)15-17-7-11-25(12-8-17)10-6-16-4-3-5-18(14-16)20(21,22)23/h3-5,14,17H,6-13,15H2,1-2H3
• InChIKey: HZLSNLSDIRDFQG-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-4-yl)methyl]propanamide
• IUPAC传统名: 3-methoxy-N-methyl-N-[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-4-yl)methyl]propanamide
• 别名: 3-methoxy-N-methyl-N-[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}-4-piperidinyl)methyl]propanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.315469
• LogD (pH = 7.4): 1.3015536
• Log P: 2.8583448
• 摩尔折射率: 101.0225 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: -3.48
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 7