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

• ChemBase编号: 845006
• 分子式: C22H30N4OS
• 平均质量: 398.5648
• 单一同位素质量: 398.2140326
• SMILES: N1(c2ncccc2)CCN([C@H]2[C@@H](CN(CC2)Cc2cc(SC)ccc2)O)CC1
• Canonical SMILES: CSc1cccc(c1)CN1CC[C@H]([C@@H](C1)O)N1CCN(CC1)c1ccccn1
• InChI: InChI=1S/C22H30N4OS/c1-28-19-6-4-5-18(15-19)16-24-10-8-20(21(27)17-24)25-11-13-26(14-12-25)22-7-2-3-9-23-22/h2-7,9,15,20-21,27H,8,10-14,16-17H2,1H3/t20-,21-/m1/s1
• InChIKey: ACNZSTZGHWXROY-NHCUHLMSSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.223236
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.73121583
• LogD (pH = 7.4): 1.8231832
• Log P: 2.994396
• 摩尔折射率: 118.613 cm^3
• 极化性: 45.68681 Å^3
• 极化表面积: 42.84 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.52
• LOG S: -3.32
• 极化表面积: 42.84 Å^2
• 可自由旋转的化学键: 4