(3R,4R)-1-{[3-(methylsulfanyl)phenyl]methyl}-4-[4-(2-phenylethyl)piperazin-1-yl]piperidin-3-ol

• ChemBase编号: 761287
• 分子式: C25H35N3OS
• 平均质量: 425.6299
• 单一同位素质量: 425.25008376
• SMILES: N1([C@H]2[C@@H](CN(CC2)Cc2cc(SC)ccc2)O)CCN(CC1)CCc1ccccc1
• Canonical SMILES: CSc1cccc(c1)CN1CC[C@H]([C@@H](C1)O)N1CCN(CC1)CCc1ccccc1
• InChI: InChI=1S/C25H35N3OS/c1-30-23-9-5-8-22(18-23)19-27-13-11-24(25(29)20-27)28-16-14-26(15-17-28)12-10-21-6-3-2-4-7-21/h2-9,18,24-25,29H,10-17,19-20H2,1H3/t24-,25-/m1/s1
• InChIKey: RIQKUUCVEDMJGM-JWQCQUIFSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-{[3-(methylsulfanyl)phenyl]methyl}-4-[4-(2-phenylethyl)piperazin-1-yl]piperidin-3-ol
• IUPAC传统名: (3R,4R)-1-{[3-(methylsulfanyl)phenyl]methyl}-4-[4-(2-phenylethyl)piperazin-1-yl]piperidin-3-ol
• 别名: (3R*,4R*)-1-[3-(methylthio)benzyl]-4-[4-(2-phenylethyl)-1-piperazinyl]-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.22324
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5439149
• LogD (pH = 7.4): 1.8922426
• Log P: 3.739625
• 摩尔折射率: 129.3255 cm^3
• 极化性: 50.61525 Å^3
• 极化表面积: 29.95 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: 4
• 质子供体: 1
• Log P: 3.28
• LOG S: -3.13
• 极化表面积: 29.95 Å^2
• 可自由旋转的化学键: 6