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

• ChemBase编号: 719564
• 分子式: C25H33N3OS
• 平均质量: 423.61402
• 单一同位素质量: 423.23443369
• SMILES: s1c2c(c3c1cccc3)cccc2CN1CC(N(CC1)C1CCN(CC1)C)CCO
• Canonical SMILES: OCCC1CN(CCN1C1CCN(CC1)C)Cc1cccc2c1sc1c2cccc1
• InChI: InChI=1S/C25H33N3OS/c1-26-12-9-20(10-13-26)28-15-14-27(18-21(28)11-16-29)17-19-5-4-7-23-22-6-2-3-8-24(22)30-25(19)23/h2-8,20-21,29H,9-18H2,1H3
• InChIKey: NNUZFYUESKQPDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(1-methylpiperidin-4-yl)-4-{8-thiatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),3,5,10,12-hexaen-6-ylmethyl}piperazin-2-yl]ethan-1-ol
• IUPAC传统名: 2-[1-(1-methylpiperidin-4-yl)-4-{8-thiatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),3,5,10,12-hexaen-6-ylmethyl}piperazin-2-yl]ethanol
• 别名: 2-[4-(dibenzo[b,d]thien-4-ylmethyl)-1-(1-methyl-4-piperidinyl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 15.921745
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.0415132
• LogD (pH = 7.4): 0.101268485
• Log P: 3.1898007
• 摩尔折射率: 126.5042 cm^3
• 极化性: 51.795654 Å^3
• 极化表面积: 29.95 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: 4.47
• LOG S: -2.28
• 极化表面积: 29.95 Å^2
• 可自由旋转的化学键: 5