N-(2-methoxyethyl)-3-[(3S,4R)-1-(propan-2-yl)-4-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}piperidin-3-yl]propanamide

• ChemBase编号: 484679
• 分子式: C25H39F3N4O2
• 平均质量: 484.5979696
• 单一同位素质量: 484.30251117
• SMILES: N1(C[C@@H]([C@H](N2CCN(c3cc(C(F)(F)F)ccc3)CC2)CC1)CCC(=O)NCCOC)C(C)C
• Canonical SMILES: COCCNC(=O)CC[C@H]1CN(CC[C@H]1N1CCN(CC1)c1cccc(c1)C(F)(F)F)C(C)C
• InChI: InChI=1S/C25H39F3N4O2/c1-19(2)32-11-9-23(20(18-32)7-8-24(33)29-10-16-34-3)31-14-12-30(13-15-31)22-6-4-5-21(17-22)25(26,27)28/h4-6,17,19-20,23H,7-16,18H2,1-3H3,(H,29,33)/t20-,23+/m0/s1
• InChIKey: NMUDIGNYQARVDH-NZQKXSOJSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-3-[(3S,4R)-1-(propan-2-yl)-4-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}piperidin-3-yl]propanamide
• IUPAC传统名: 3-[(3S,4R)-1-isopropyl-4-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}piperidin-3-yl]-N-(2-methoxyethyl)propanamide
• 别名: 3-((3S*,4R*)-1-isopropyl-4-{4-[3-(trifluoromethyl)phenyl]-1-piperazinyl}-3-piperidinyl)-N-(2-methoxyethyl)propanamide

理论计算性质

JChem

• Acid pKa: 16.03261
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.6688106
• LogD (pH = 7.4): 0.79847765
• Log P: 3.0244238
• 摩尔折射率: 130.1751 cm^3
• 极化性: 49.099537 Å^3
• 极化表面积: 48.05 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: 4
• 质子供体: 1
• Log P: 2.4
• LOG S: -3.96
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 7