(3R,4R)-4-(morpholin-4-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: 734158
• 分子式: C22H26N2O2S
• 平均质量: 382.51904
• 单一同位素质量: 382.17149908
• SMILES: s1c2c(c3c1cccc3)cccc2CN1C[C@H]([C@H](N2CCOCC2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1N1CCOCC1)Cc1cccc2c1sc1c2cccc1
• InChI: InChI=1S/C22H26N2O2S/c25-20-15-23(9-8-19(20)24-10-12-26-13-11-24)14-16-4-3-6-18-17-5-1-2-7-21(17)27-22(16)18/h1-7,19-20,25H,8-15H2/t19-,20-/m1/s1
• InChIKey: CFYJWSDMYASDNY-WOJBJXKFSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-(morpholin-4-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-(morpholin-4-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: (3R*,4R*)-1-(dibenzo[b,d]thien-4-ylmethyl)-4-(4-morpholinyl)-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.223245
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.80159765
• LogD (pH = 7.4): 1.0132955
• Log P: 3.0042613
• 摩尔折射率: 109.7978 cm^3
• 极化性: 45.384808 Å^3
• 极化表面积: 35.94 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: 1
• Log P: 3.97
• LOG S: -2.3
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 3