1-[2-hydroxy-3-(3-{4H,5H,6H,7H-thieno[3,2-c]pyridin-5-ylmethyl}phenoxy)propyl]piperidin-4-ol

• ChemBase编号: 522184
• 分子式: C22H30N2O3S
• 平均质量: 402.5502
• 单一同位素质量: 402.19771383
• SMILES: c12c(scc2)CCN(C1)Cc1cc(OCC(CN2CCC(CC2)O)O)ccc1
• Canonical SMILES: OC1CCN(CC1)CC(COc1cccc(c1)CN1CCc2c(C1)ccs2)O
• InChI: InChI=1S/C22H30N2O3S/c25-19-4-8-23(9-5-19)15-20(26)16-27-21-3-1-2-17(12-21)13-24-10-6-22-18(14-24)7-11-28-22/h1-3,7,11-12,19-20,25-26H,4-6,8-10,13-16H2
• InChIKey: GUAQSRRECPDLJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-hydroxy-3-(3-{4H,5H,6H,7H-thieno[3,2-c]pyridin-5-ylmethyl}phenoxy)propyl]piperidin-4-ol
• IUPAC传统名: 1-[2-hydroxy-3-(3-{4H,6H,7H-thieno[3,2-c]pyridin-5-ylmethyl}phenoxy)propyl]piperidin-4-ol
• 别名: 1-{3-[3-(6,7-dihydrothieno[3,2-c]pyridin-5(4H)-ylmethyl)phenoxy]-2-hydroxypropyl}-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.0459
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.853657
• LogD (pH = 7.4): 0.6504768
• Log P: 2.1405835
• 摩尔折射率: 113.6923 cm^3
• 极化性: 44.095013 Å^3
• 极化表面积: 56.17 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.85
• LOG S: -2.41
• 极化表面积: 56.17 Å^2
• 可自由旋转的化学键: 7