[3-(2-methoxyethyl)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperidin-3-yl]methanol

• ChemBase编号: 569336
• 分子式: C17H28N2O2S
• 平均质量: 324.48142
• 单一同位素质量: 324.18714915
• SMILES: n1c(sc2c1CCCC2)CN1CC(CO)(CCC1)CCOC
• Canonical SMILES: COCCC1(CO)CCCN(C1)Cc1nc2c(s1)CCCC2
• InChI: InChI=1S/C17H28N2O2S/c1-21-10-8-17(13-20)7-4-9-19(12-17)11-16-18-14-5-2-3-6-15(14)22-16/h20H,2-13H2,1H3
• InChIKey: FYONWEBIUAYZIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [3-(2-methoxyethyl)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperidin-3-yl]methanol
• IUPAC传统名: [3-(2-methoxyethyl)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperidin-3-yl]methanol
• 别名: [3-(2-methoxyethyl)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-3-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.067293
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.012276808
• LogD (pH = 7.4): 1.6600624
• Log P: 2.0687966
• 摩尔折射率: 90.1999 cm^3
• 极化性: 35.10903 Å^3
• 极化表面积: 45.59 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.86
• LOG S: -3.0
• 极化表面积: 45.59 Å^2
• 可自由旋转的化学键: 6