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

• ChemBase编号: 402828
• 分子式: C25H39F3N4O2
• 平均质量: 484.5979696
• 单一同位素质量: 484.30251117
• SMILES: C(c1cc(N2CCN([C@H]3[C@H](CN(CC3)CC(C)C)CCC(=O)NCCO)CC2)ccc1)(F)(F)F
• Canonical SMILES: OCCNC(=O)CC[C@H]1CN(CC[C@H]1N1CCN(CC1)c1cccc(c1)C(F)(F)F)CC(C)C
• InChI: InChI=1S/C25H39F3N4O2/c1-19(2)17-30-10-8-23(20(18-30)6-7-24(34)29-9-15-33)32-13-11-31(12-14-32)22-5-3-4-21(16-22)25(26,27)28/h3-5,16,19-20,23,33H,6-15,17-18H2,1-2H3,(H,29,34)/t20-,23+/m0/s1
• InChIKey: LLAUVNMUXHUIQN-NZQKXSOJSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.451449
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.9869658
• LogD (pH = 7.4): 0.28050375
• Log P: 2.8522177
• 摩尔折射率: 130.0007 cm^3
• 极化性: 49.03003 Å^3
• 极化表面积: 59.05 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: 2
• Log P: 2.59
• LOG S: -3.79
• 极化表面积: 59.05 Å^2
• 可自由旋转的化学键: 8