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

• ChemBase编号: 668996
• 分子式: C28H37FN4OS
• 平均质量: 496.6829832
• 单一同位素质量: 496.26721104
• SMILES: N1([C@H](C(=O)N2CCN(C3CCN(CC3)C)CC2)C[C@H](C1)Sc1ccc(F)cc1)Cc1ccccc1
• Canonical SMILES: CN1CCC(CC1)N1CCN(CC1)C(=O)[C@@H]1C[C@H](CN1Cc1ccccc1)Sc1ccc(cc1)F
• InChI: InChI=1S/C28H37FN4OS/c1-30-13-11-24(12-14-30)31-15-17-32(18-16-31)28(34)27-19-26(35-25-9-7-23(29)8-10-25)21-33(27)20-22-5-3-2-4-6-22/h2-10,24,26-27H,11-21H2,1H3/t26-,27+/m1/s1
• InChIKey: JTEUOWBIVPBVGU-SXOMAYOGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.6615098
• LogD (pH = 7.4): 1.0483571
• Log P: 3.3542495
• 摩尔折射率: 143.3537 cm^3
• 极化性: 55.683357 Å^3
• 极化表面积: 30.03 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: 4
• 质子供体: 0
• Log P: 4.79
• LOG S: -2.39
• 极化表面积: 30.03 Å^2
• 可自由旋转的化学键: 6