1-[2-({[2-(dimethyl-1,3-thiazol-2-yl)ethyl]amino}methyl)phenoxy]-3-(piperidin-1-yl)propan-2-ol

• ChemBase编号: 364698
• 分子式: C22H33N3O2S
• 平均质量: 403.58132
• 单一同位素质量: 403.22934831
• SMILES: n1c(sc(c1C)C)CCNCc1c(OCC(CN2CCCCC2)O)cccc1
• Canonical SMILES: OC(CN1CCCCC1)COc1ccccc1CNCCc1nc(c(s1)C)C
• InChI: InChI=1S/C22H33N3O2S/c1-17-18(2)28-22(24-17)10-11-23-14-19-8-4-5-9-21(19)27-16-20(26)15-25-12-6-3-7-13-25/h4-5,8-9,20,23,26H,3,6-7,10-16H2,1-2H3
• InChIKey: XRNBMVYSKVBUSB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.079108
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.0628211
• LogD (pH = 7.4): 0.055180594
• Log P: 3.083275
• 摩尔折射率: 115.388 cm^3
• 极化性: 45.005817 Å^3
• 极化表面积: 57.62 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: 5
• 质子供体: 2
• Log P: 3.29
• LOG S: -3.8
• 极化表面积: 57.62 Å^2
• 可自由旋转的化学键: 10