(3R,4R)-4-(4-hydroxypiperidin-1-yl)-1-{8-thiatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-ylmethyl}piperidin-3-ol

• ChemBase编号: 498553
• 分子式: C23H28N2O2S
• 平均质量: 396.54562
• 单一同位素质量: 396.18714915
• SMILES: s1c2c(c3c1cccc3)cccc2CN1C[C@H]([C@H](N2CCC(CC2)O)CC1)O
• Canonical SMILES: OC1CCN(CC1)[C@@H]1CCN(C[C@H]1O)Cc1cccc2c1sc1c2cccc1
• InChI: InChI=1S/C23H28N2O2S/c26-17-8-12-25(13-9-17)20-10-11-24(15-21(20)27)14-16-4-3-6-19-18-5-1-2-7-22(18)28-23(16)19/h1-7,17,20-21,26-27H,8-15H2/t20-,21-/m1/s1
• InChIKey: QGZWQTUKNHUCLL-NHCUHLMSSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-(4-hydroxypiperidin-1-yl)-1-{8-thiatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),3,5,10,12-hexaen-6-ylmethyl}piperidin-3-ol
• IUPAC传统名: (3R,4R)-4-(4-hydroxypiperidin-1-yl)-1-{8-thiatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),3,5,10,12-hexaen-6-ylmethyl}piperidin-3-ol
• 别名: (3'R*,4'R*)-1'-(dibenzo[b,d]thien-4-ylmethyl)-1,4'-bipiperidine-3',4-diol

理论计算性质

JChem

• Acid pKa: 14.177972
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.4423442
• LogD (pH = 7.4): 0.17003164
• Log P: 2.5408213
• 摩尔折射率: 114.4476 cm^3
• 极化性: 47.155758 Å^3
• 极化表面积: 46.94 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.96
• LOG S: -2.94
• 极化表面积: 46.94 Å^2
• 可自由旋转的化学键: 3