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

• ChemBase编号: 528629
• 分子式: C29H39F3N4O2
• 平均质量: 532.6407696
• 单一同位素质量: 532.30251117
• SMILES: C(c1cc(N2CCN([C@H]3[C@H](CN(CC3)Cc3ccccc3)CCC(=O)NCCOC)CC2)ccc1)(F)(F)F
• Canonical SMILES: COCCNC(=O)CC[C@H]1CN(CC[C@H]1N1CCN(CC1)c1cccc(c1)C(F)(F)F)Cc1ccccc1
• InChI: InChI=1S/C29H39F3N4O2/c1-38-19-13-33-28(37)11-10-24-22-34(21-23-6-3-2-4-7-23)14-12-27(24)36-17-15-35(16-18-36)26-9-5-8-25(20-26)29(30,31)32/h2-9,20,24,27H,10-19,21-22H2,1H3,(H,33,37)/t24-,27+/m0/s1
• InChIKey: MMQVEMHYXBTREG-RPLLCQBOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.84237
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.6463711
• LogD (pH = 7.4): 1.9948732
• Log P: 3.975514
• 摩尔折射率: 145.6203 cm^3
• 极化性: 54.96548 Å^3
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.52
• LOG S: -5.49
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 9