1-(2-methoxy-5-{[methyl(1,3-thiazol-2-ylmethyl)amino]methyl}phenoxy)-3-(piperidin-1-yl)propan-2-ol

• ChemBase编号: 585734
• 分子式: C21H31N3O3S
• 平均质量: 405.55414
• 单一同位素质量: 405.20861287
• SMILES: n1c(scc1)CN(Cc1cc(OCC(CN2CCCCC2)O)c(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1OCC(CN1CCCCC1)O)CN(Cc1nccs1)C
• InChI: InChI=1S/C21H31N3O3S/c1-23(15-21-22-8-11-28-21)13-17-6-7-19(26-2)20(12-17)27-16-18(25)14-24-9-4-3-5-10-24/h6-8,11-12,18,25H,3-5,9-10,13-16H2,1-2H3
• InChIKey: KSTJAIDYOBHNEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxy-5-{[methyl(1,3-thiazol-2-ylmethyl)amino]methyl}phenoxy)-3-(piperidin-1-yl)propan-2-ol
• IUPAC传统名: 1-(2-methoxy-5-{[methyl(1,3-thiazol-2-ylmethyl)amino]methyl}phenoxy)-3-(piperidin-1-yl)propan-2-ol
• 别名: 1-(2-methoxy-5-{[methyl(1,3-thiazol-2-ylmethyl)amino]methyl}phenoxy)-3-(1-piperidinyl)-2-propanol

理论计算性质

JChem

• Acid pKa: 14.078933
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.7848881
• LogD (pH = 7.4): 0.9153902
• Log P: 2.294408
• 摩尔折射率: 112.7987 cm^3
• 极化性: 44.092796 Å^3
• 极化表面积: 58.06 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: 6
• 质子供体: 1
• Log P: 2.22
• LOG S: -2.08
• 极化表面积: 58.06 Å^2
• 可自由旋转的化学键: 9