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

• ChemBase编号: 792804
• 分子式: C16H28N2O2S
• 平均质量: 312.47072
• 单一同位素质量: 312.18714915
• SMILES: c1(nc(sc1C)C)CN1CC(CO)(CCC1)CCCOC
• Canonical SMILES: COCCCC1(CO)CCCN(C1)Cc1nc(sc1C)C
• InChI: InChI=1S/C16H28N2O2S/c1-13-15(17-14(2)21-13)10-18-8-4-6-16(11-18,12-19)7-5-9-20-3/h19H,4-12H2,1-3H3
• InChIKey: PSOQYUQQZAYNPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[(dimethyl-1,3-thiazol-4-yl)methyl]-3-(3-methoxypropyl)piperidin-3-yl}methanol
• IUPAC传统名: {1-[(dimethyl-1,3-thiazol-4-yl)methyl]-3-(3-methoxypropyl)piperidin-3-yl}methanol
• 别名: [1-[(2,5-dimethyl-1,3-thiazol-4-yl)methyl]-3-(3-methoxypropyl)-3-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.071144
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.30759537
• LogD (pH = 7.4): 1.3847235
• Log P: 1.8319867
• 摩尔折射率: 87.4522 cm^3
• 极化性: 33.994057 Å^3
• 极化表面积: 45.59 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.12
• LOG S: -1.43
• 极化表面积: 45.59 Å^2
• 可自由旋转的化学键: 7