(3R,4R)-4-(4-methylpiperazin-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: 341802
• 分子式: C23H29N3OS
• 平均质量: 395.56086
• 单一同位素质量: 395.20313356
• SMILES: s1c2c(c3c1cccc3)cccc2CN1C[C@H]([C@H](N2CCN(CC2)C)CC1)O
• Canonical SMILES: CN1CCN(CC1)[C@@H]1CCN(C[C@H]1O)Cc1cccc2c1sc1c2cccc1
• InChI: InChI=1S/C23H29N3OS/c1-24-11-13-26(14-12-24)20-9-10-25(16-21(20)27)15-17-5-4-7-19-18-6-2-3-8-22(18)28-23(17)19/h2-8,20-21,27H,9-16H2,1H3/t20-,21-/m1/s1
• InChIKey: OSXSRODUWYIUMN-NHCUHLMSSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.223371
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.548772
• LogD (pH = 7.4): 0.52602196
• Log P: 3.0698812
• 摩尔折射率: 116.7734 cm^3
• 极化性: 48.101826 Å^3
• 极化表面积: 29.95 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: 3.08
• LOG S: -1.87
• 极化表面积: 29.95 Å^2
• 可自由旋转的化学键: 3