3-[(3S,4R)-4-[4-(2-fluorophenyl)piperazin-1-yl]-1-(2-methylpropyl)piperidin-3-yl]-N-(4-methylphenyl)propanamide

• ChemBase编号: 493526
• 分子式: C29H41FN4O
• 平均质量: 480.6604432
• 单一同位素质量: 480.32644017
• SMILES: N1([C@H]2[C@H](CN(CC2)CC(C)C)CCC(=O)Nc2ccc(cc2)C)CCN(c2c(F)cccc2)CC1
• Canonical SMILES: CC(CN1CC[C@H]([C@H](C1)CCC(=O)Nc1ccc(cc1)C)N1CCN(CC1)c1ccccc1F)C
• InChI: InChI=1S/C29H41FN4O/c1-22(2)20-32-15-14-27(33-16-18-34(19-17-33)28-7-5-4-6-26(28)30)24(21-32)10-13-29(35)31-25-11-8-23(3)9-12-25/h4-9,11-12,22,24,27H,10,13-21H2,1-3H3,(H,31,35)/t24-,27+/m0/s1
• InChIKey: SQVGOTYSJKQHOI-RPLLCQBOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.567907
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.87565
• LogD (pH = 7.4): 2.849447
• Log P: 5.338163
• 摩尔折射率: 144.5507 cm^3
• 极化性: 54.740494 Å^3
• 极化表面积: 38.82 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.34
• LOG S: -5.67
• 极化表面积: 38.82 Å^2
• 可自由旋转的化学键: 7