1-(2-fluorophenyl)-4-[(2S,4S)-4-[(4-fluorophenyl)sulfanyl]-1-(1-methylpiperidin-4-yl)pyrrolidine-2-carbonyl]piperazine

• ChemBase编号: 376215
• 分子式: C27H34F2N4OS
• 平均质量: 500.6468664
• 单一同位素质量: 500.24213917
• SMILES: N1([C@H](C(=O)N2CCN(c3c(F)cccc3)CC2)C[C@@H](C1)Sc1ccc(F)cc1)C1CCN(CC1)C
• Canonical SMILES: CN1CCC(CC1)N1C[C@H](C[C@H]1C(=O)N1CCN(CC1)c1ccccc1F)Sc1ccc(cc1)F
• InChI: InChI=1S/C27H34F2N4OS/c1-30-12-10-21(11-13-30)33-19-23(35-22-8-6-20(28)7-9-22)18-26(33)27(34)32-16-14-31(15-17-32)25-5-3-2-4-24(25)29/h2-9,21,23,26H,10-19H2,1H3/t23-,26-/m0/s1
• InChIKey: OACNCZHCADGOJZ-OZXSUGGESA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-fluorophenyl)-4-[(2S,4S)-4-[(4-fluorophenyl)sulfanyl]-1-(1-methylpiperidin-4-yl)pyrrolidine-2-carbonyl]piperazine
• IUPAC传统名: 1-(2-fluorophenyl)-4-[(2S,4S)-4-[(4-fluorophenyl)sulfanyl]-1-(1-methylpiperidin-4-yl)pyrrolidine-2-carbonyl]piperazine
• 别名: 1-(2-fluorophenyl)-4-[(4S)-4-[(4-fluorophenyl)thio]-1-(1-methyl-4-piperidinyl)-L-prolyl]piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.7242801
• LogD (pH = 7.4): 1.8446939
• Log P: 3.6635985
• 摩尔折射率: 139.456 cm^3
• 极化性: 53.122158 Å^3
• 极化表面积: 30.03 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.36
• LOG S: -3.88
• 极化表面积: 30.03 Å^2
• 可自由旋转的化学键: 5