[(3S,5R)-5-[(dimethylamino)methyl]-1-{8-thiatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-ylmethyl}piperidin-3-yl]methanol

• ChemBase编号: 462362
• 分子式: C22H28N2OS
• 平均质量: 368.53552
• 单一同位素质量: 368.19223453
• SMILES: s1c2c(c3c1cccc3)cccc2CN1C[C@H](C[C@@H](C1)CO)CN(C)C
• Canonical SMILES: OC[C@H]1C[C@H](CN(C)C)CN(C1)Cc1cccc2c1sc1c2cccc1
• InChI: InChI=1S/C22H28N2OS/c1-23(2)11-16-10-17(15-25)13-24(12-16)14-18-6-5-8-20-19-7-3-4-9-21(19)26-22(18)20/h3-9,16-17,25H,10-15H2,1-2H3/t16-,17+/m1/s1
• InChIKey: GDDFNYVDSFFTHR-SJORKVTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.430899
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.6463506
• LogD (pH = 7.4): -0.25849012
• Log P: 3.3850648
• 摩尔折射率: 110.6469 cm^3
• 极化性: 45.482124 Å^3
• 极化表面积: 26.71 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: 3
• 质子供体: 1
• Log P: 3.27
• LOG S: -5.28
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 5