1-[2-methoxy-5-({[3-(4-methyl-1,3-thiazol-5-yl)propyl]amino}methyl)phenoxy]-3-(piperidin-1-yl)propan-2-ol

• ChemBase编号: 581866
• 分子式: C23H35N3O3S
• 平均质量: 433.6073
• 单一同位素质量: 433.239913
• SMILES: n1c(c(sc1)CCCNCc1cc(OCC(CN2CCCCC2)O)c(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1OCC(CN1CCCCC1)O)CNCCCc1scnc1C
• InChI: InChI=1S/C23H35N3O3S/c1-18-23(30-17-25-18)7-6-10-24-14-19-8-9-21(28-2)22(13-19)29-16-20(27)15-26-11-4-3-5-12-26/h8-9,13,17,20,24,27H,3-7,10-12,14-16H2,1-2H3
• InChIKey: YPSRHHUIWPSSOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-methoxy-5-({[3-(4-methyl-1,3-thiazol-5-yl)propyl]amino}methyl)phenoxy]-3-(piperidin-1-yl)propan-2-ol
• IUPAC传统名: 1-[2-methoxy-5-({[3-(4-methyl-1,3-thiazol-5-yl)propyl]amino}methyl)phenoxy]-3-(piperidin-1-yl)propan-2-ol
• 别名: 1-[2-methoxy-5-({[3-(4-methyl-1,3-thiazol-5-yl)propyl]amino}methyl)phenoxy]-3-(1-piperidinyl)-2-propanol

理论计算性质

JChem

• Acid pKa: 14.078947
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.3800018
• LogD (pH = 7.4): -0.64417243
• Log P: 2.8352332
• 摩尔折射率: 122.0626 cm^3
• 极化性: 47.608894 Å^3
• 极化表面积: 66.85 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.91
• LOG S: -3.53
• 极化表面积: 66.85 Å^2
• 可自由旋转的化学键: 11