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

• ChemBase编号: 843672
• 分子式: C19H27F3N2O2
• 平均质量: 372.4250896
• 单一同位素质量: 372.20246277
• SMILES: C(=O)(CC(F)(F)F)N(CC1CN(CCc2ccc(cc2)OC)CCC1)C
• Canonical SMILES: COc1ccc(cc1)CCN1CCCC(C1)CN(C(=O)CC(F)(F)F)C
• InChI: InChI=1S/C19H27F3N2O2/c1-23(18(25)12-19(20,21)22)13-16-4-3-10-24(14-16)11-9-15-5-7-17(26-2)8-6-15/h5-8,16H,3-4,9-14H2,1-2H3
• InChIKey: HJTUKFGBQQIDFX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.891795
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.3976458
• LogD (pH = 7.4): 1.1263102
• Log P: 2.757077
• 摩尔折射率: 95.8198 cm^3
• 极化性: 36.080624 Å^3
• 极化表面积: 32.78 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: 0
• Log P: 3.99
• LOG S: -3.21
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6