2-{4-[1-(2,3-dihydro-1H-inden-5-yl)piperidin-4-yl]-1-(thiophen-2-ylmethyl)piperazin-2-yl}ethan-1-ol

• ChemBase编号: 424972
• 分子式: C25H35N3OS
• 平均质量: 425.6299
• 单一同位素质量: 425.25008376
• SMILES: N1(C(CN(C2CCN(c3cc4c(cc3)CCC4)CC2)CC1)CCO)Cc1sccc1
• Canonical SMILES: OCCC1CN(CCN1Cc1cccs1)C1CCN(CC1)c1ccc2c(c1)CCC2
• InChI: InChI=1S/C25H35N3OS/c29-15-10-24-18-27(13-14-28(24)19-25-5-2-16-30-25)22-8-11-26(12-9-22)23-7-6-20-3-1-4-21(20)17-23/h2,5-7,16-17,22,24,29H,1,3-4,8-15,18-19H2
• InChIKey: ZVGFIMIMLYJXRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[1-(2,3-dihydro-1H-inden-5-yl)piperidin-4-yl]-1-(thiophen-2-ylmethyl)piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[1-(2,3-dihydro-1H-inden-5-yl)piperidin-4-yl]-1-(thiophen-2-ylmethyl)piperazin-2-yl}ethanol
• 别名: 2-[4-[1-(2,3-dihydro-1H-inden-5-yl)-4-piperidinyl]-1-(2-thienylmethyl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 15.921742
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9434637
• LogD (pH = 7.4): 2.7489877
• Log P: 4.02988
• 摩尔折射率: 127.1994 cm^3
• 极化性: 48.670856 Å^3
• 极化表面积: 29.95 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.68
• LOG S: -4.21
• 极化表面积: 29.95 Å^2
• 可自由旋转的化学键: 6