3-[(3S,4R)-1-(2,3-dihydro-1H-inden-2-yl)-4-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-3-yl]-N-methylpropanamide

• ChemBase编号: 644589
• 分子式: C28H37FN4O
• 平均质量: 464.6179832
• 单一同位素质量: 464.29514004
• SMILES: N1(C2Cc3c(C2)cccc3)C[C@@H]([C@H](N2CCN(c3c(F)cccc3)CC2)CC1)CCC(=O)NC
• Canonical SMILES: CNC(=O)CC[C@H]1CN(CC[C@H]1N1CCN(CC1)c1ccccc1F)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C28H37FN4O/c1-30-28(34)11-10-23-20-33(24-18-21-6-2-3-7-22(21)19-24)13-12-26(23)31-14-16-32(17-15-31)27-9-5-4-8-25(27)29/h2-9,23-24,26H,10-20H2,1H3,(H,30,34)/t23-,26+/m0/s1
• InChIKey: UIGGPJHQCLXZKV-JYFHCDHNSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3S,4R)-1-(2,3-dihydro-1H-inden-2-yl)-4-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-3-yl]-N-methylpropanamide
• IUPAC传统名: 3-[(3S,4R)-1-(2,3-dihydro-1H-inden-2-yl)-4-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-3-yl]-N-methylpropanamide
• 别名: 3-{(3S*,4R*)-1-(2,3-dihydro-1H-inden-2-yl)-4-[4-(2-fluorophenyl)-1-piperazinyl]-3-piperidinyl}-N-methylpropanamide

理论计算性质

JChem

• Acid pKa: 16.041624
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.737001
• LogD (pH = 7.4): 1.3458196
• Log P: 3.67566
• 摩尔折射率: 136.5543 cm^3
• 极化性: 52.09889 Å^3
• 极化表面积: 38.82 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.84
• LOG S: -4.38
• 极化表面积: 38.82 Å^2
• 可自由旋转的化学键: 6