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

• ChemBase编号: 788715
• 分子式: C16H25N5OS
• 平均质量: 335.4676
• 单一同位素质量: 335.17798145
• SMILES: c1(nc(cs1)CO)N1CC(c2n(ccn2)CCN(C)C)CCC1
• Canonical SMILES: OCc1csc(n1)N1CCCC(C1)c1nccn1CCN(C)C
• InChI: InChI=1S/C16H25N5OS/c1-19(2)8-9-20-7-5-17-15(20)13-4-3-6-21(10-13)16-18-14(11-22)12-23-16/h5,7,12-13,22H,3-4,6,8-11H2,1-2H3
• InChIKey: KZFLNXSAMHLMEA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.990128
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.3381658
• LogD (pH = 7.4): -0.17825775
• Log P: 1.4109795
• 摩尔折射率: 93.4155 cm^3
• 极化性: 35.334656 Å^3
• 极化表面积: 57.42 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: -0.53
• LOG S: -0.19
• 极化表面积: 57.42 Å^2
• 可自由旋转的化学键: 6