3-[(3S,4R)-1-[(2-chlorophenyl)methyl]-4-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-3-yl]-N-methylpropanamide

• ChemBase编号: 861154
• 分子式: C26H34ClFN4O
• 平均质量: 473.0257632
• 单一同位素质量: 472.24051763
• SMILES: N1([C@H]2[C@H](CN(Cc3c(Cl)cccc3)CC2)CCC(=O)NC)CCN(c2c(F)cccc2)CC1
• Canonical SMILES: CNC(=O)CC[C@H]1CN(CC[C@H]1N1CCN(CC1)c1ccccc1F)Cc1ccccc1Cl
• InChI: InChI=1S/C26H34ClFN4O/c1-29-26(33)11-10-21-19-30(18-20-6-2-3-7-22(20)27)13-12-24(21)31-14-16-32(17-15-31)25-9-5-4-8-23(25)28/h2-9,21,24H,10-19H2,1H3,(H,29,33)/t21-,24+/m0/s1
• InChIKey: HWNUFLHTSQQLDP-XUZZJYLKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.301297
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.12246729
• LogD (pH = 7.4): 2.604282
• Log P: 3.8913877
• 摩尔折射率: 133.6243 cm^3
• 极化性: 51.166378 Å^3
• 极化表面积: 38.82 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.62
• LOG S: -3.63
• 极化表面积: 38.82 Å^2
• 可自由旋转的化学键: 7