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

• ChemBase编号: 324477
• 分子式: C28H37FN4O2S
• 平均质量: 512.6823832
• 单一同位素质量: 512.26212566
• SMILES: N1([C@H](C(=O)N2CCN(c3c(F)cccc3)CC2)C[C@H](C1)Sc1ccc(cc1)OC)C1CCN(CC1)C
• Canonical SMILES: COc1ccc(cc1)S[C@@H]1C[C@H](N(C1)C1CCN(CC1)C)C(=O)N1CCN(CC1)c1ccccc1F
• InChI: InChI=1S/C28H37FN4O2S/c1-30-13-11-21(12-14-30)33-20-24(36-23-9-7-22(35-2)8-10-23)19-27(33)28(34)32-17-15-31(16-18-32)26-6-4-3-5-25(26)29/h3-10,21,24,27H,11-20H2,1-2H3/t24-,27+/m1/s1
• InChIKey: UCKGRGUZWGYKSQ-SQHAQQRYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.0784615
• LogD (pH = 7.4): 1.5158706
• Log P: 3.3632255
• 摩尔折射率: 145.7028 cm^3
• 极化性: 55.975563 Å^3
• 极化表面积: 39.26 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.86
• LOG S: -3.4
• 极化表面积: 39.26 Å^2
• 可自由旋转的化学键: 5