{1-[(dimethyl-1,3-thiazol-2-yl)methyl]-3-(2-methoxyethyl)piperidin-3-yl}methanol

• ChemBase编号: 843063
• 分子式: C15H26N2O2S
• 平均质量: 298.44414
• 单一同位素质量: 298.17149908
• SMILES: n1c(sc(c1C)C)CN1CC(CO)(CCC1)CCOC
• Canonical SMILES: COCCC1(CO)CCCN(C1)Cc1sc(c(n1)C)C
• InChI: InChI=1S/C15H26N2O2S/c1-12-13(2)20-14(16-12)9-17-7-4-5-15(10-17,11-18)6-8-19-3/h18H,4-11H2,1-3H3
• InChIKey: BWOTZHOAYOUBNX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[(dimethyl-1,3-thiazol-2-yl)methyl]-3-(2-methoxyethyl)piperidin-3-yl}methanol
• IUPAC传统名: {1-[(dimethyl-1,3-thiazol-2-yl)methyl]-3-(2-methoxyethyl)piperidin-3-yl}methanol
• 别名: [1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-3-(2-methoxyethyl)-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): -0.82751846
• LogD (pH = 7.4): 0.88741195
• Log P: 1.387418
• 摩尔折射率: 82.8512 cm^3
• 极化性: 32.156506 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: 2.1
• LOG S: -2.16
• 极化表面积: 45.59 Å^2
• 可自由旋转的化学键: 6