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

• ChemBase编号: 763105
• 分子式: C23H32N2O4S
• 平均质量: 432.57618
• 单一同位素质量: 432.20827851
• SMILES: c12c(scc2)CCN(C1)Cc1cc(c(OCC(CN2CCC(CC2)O)O)cc1)OC
• Canonical SMILES: COc1cc(ccc1OCC(CN1CCC(CC1)O)O)CN1CCc2c(C1)ccs2
• InChI: InChI=1S/C23H32N2O4S/c1-28-22-12-17(13-25-10-6-23-18(14-25)7-11-30-23)2-3-21(22)29-16-20(27)15-24-8-4-19(26)5-9-24/h2-3,7,11-12,19-20,26-27H,4-6,8-10,13-16H2,1H3
• InChIKey: HJZPMIQLPAVDPN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.045729
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.6073756
• LogD (pH = 7.4): 0.7925532
• Log P: 1.9829122
• 摩尔折射率: 120.1555 cm^3
• 极化性: 46.621647 Å^3
• 极化表面积: 65.4 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.72
• LOG S: -2.39
• 极化表面积: 65.4 Å^2
• 可自由旋转的化学键: 7