{3-ethyl-1-[(4-methyl-1,3-thiazol-2-yl)methyl]piperidin-3-yl}methanol

• ChemBase编号: 747928
• 分子式: C13H22N2OS
• 平均质量: 254.39158
• 单一同位素质量: 254.14528433
• SMILES: n1c(scc1C)CN1CC(CO)(CCC1)CC
• Canonical SMILES: CCC1(CO)CCCN(C1)Cc1scc(n1)C
• InChI: InChI=1S/C13H22N2OS/c1-3-13(10-16)5-4-6-15(9-13)7-12-14-11(2)8-17-12/h8,16H,3-7,9-10H2,1-2H3
• InChIKey: WMVUFTAPVDIXKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {3-ethyl-1-[(4-methyl-1,3-thiazol-2-yl)methyl]piperidin-3-yl}methanol
• IUPAC传统名: {3-ethyl-1-[(4-methyl-1,3-thiazol-2-yl)methyl]piperidin-3-yl}methanol
• 别名: {3-ethyl-1-[(4-methyl-1,3-thiazol-2-yl)methyl]-3-piperidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.071732
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.6298212
• LogD (pH = 7.4): 1.070553
• Log P: 1.5351093
• 摩尔折射率: 71.115 cm^3
• 极化性: 27.85179 Å^3
• 极化表面积: 36.36 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.67
• LOG S: -2.33
• 极化表面积: 36.36 Å^2
• 可自由旋转的化学键: 4