1-[2-hydroxy-3-(4-methoxy-2-{[methyl(1,3-thiazol-2-ylmethyl)amino]methyl}phenoxy)propyl]piperidin-4-ol

• ChemBase编号: 425870
• 分子式: C21H31N3O4S
• 平均质量: 421.55354
• 单一同位素质量: 421.20352749
• SMILES: c1(c(OCC(CN2CCC(CC2)O)O)ccc(c1)OC)CN(Cc1nccs1)C
• Canonical SMILES: COc1ccc(c(c1)CN(Cc1nccs1)C)OCC(CN1CCC(CC1)O)O
• InChI: InChI=1S/C21H31N3O4S/c1-23(14-21-22-7-10-29-21)12-16-11-19(27-2)3-4-20(16)28-15-18(26)13-24-8-5-17(25)6-9-24/h3-4,7,10-11,17-18,25-26H,5-6,8-9,12-15H2,1-2H3
• InChIKey: XLBSXDNKCINBAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-hydroxy-3-(4-methoxy-2-{[methyl(1,3-thiazol-2-ylmethyl)amino]methyl}phenoxy)propyl]piperidin-4-ol
• IUPAC传统名: 1-[2-hydroxy-3-(4-methoxy-2-{[methyl(1,3-thiazol-2-ylmethyl)amino]methyl}phenoxy)propyl]piperidin-4-ol
• 别名: 1-[2-hydroxy-3-(4-methoxy-2-{[methyl(1,3-thiazol-2-ylmethyl)amino]methyl}phenoxy)propyl]-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.04588
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.514173
• LogD (pH = 7.4): -0.16722591
• Log P: 0.7621016
• 摩尔折射率: 114.381 cm^3
• 极化性: 44.726543 Å^3
• 极化表面积: 78.29 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 0.49
• LOG S: -1.4
• 极化表面积: 78.29 Å^2
• 可自由旋转的化学键: 9