N-ethyl-4,4,4-trifluoro-N-({1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl}methyl)butanamide

• ChemBase编号: 649791
• 分子式: C21H31F3N2O2
• 平均质量: 400.4782496
• 单一同位素质量: 400.2337629
• SMILES: C(CCC(=O)N(CC1CN(CCc2cc(OC)ccc2)CCC1)CC)(F)(F)F
• Canonical SMILES: CCN(C(=O)CCC(F)(F)F)CC1CCCN(C1)CCc1cccc(c1)OC
• InChI: InChI=1S/C21H31F3N2O2/c1-3-26(20(27)9-11-21(22,23)24)16-18-7-5-12-25(15-18)13-10-17-6-4-8-19(14-17)28-2/h4,6,8,14,18H,3,5,7,9-13,15-16H2,1-2H3
• InChIKey: AHSOYHPVSVFVCM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-4,4,4-trifluoro-N-({1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl}methyl)butanamide
• IUPAC传统名: N-ethyl-4,4,4-trifluoro-N-({1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl}methyl)butanamide
• 别名: N-ethyl-4,4,4-trifluoro-N-({1-[2-(3-methoxyphenyl)ethyl]-3-piperidinyl}methyl)butanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.3462204
• LogD (pH = 7.4): 1.9835652
• Log P: 3.4935644
• 摩尔折射率: 105.0202 cm^3
• 极化性: 39.73259 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.72
• LOG S: -3.73
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 7