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

• ChemBase编号: 562743
• 分子式: C13H23N3OS
• 平均质量: 269.40622
• 单一同位素质量: 269.15618337
• SMILES: c1(nc(cs1)CO)N1CCC(C(N(C)C)C)CC1
• Canonical SMILES: OCc1csc(n1)N1CCC(CC1)C(N(C)C)C
• InChI: InChI=1S/C13H23N3OS/c1-10(15(2)3)11-4-6-16(7-5-11)13-14-12(8-17)9-18-13/h9-11,17H,4-8H2,1-3H3
• InChIKey: IKDQIGNCLWWNIP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.990428
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.8365498
• LogD (pH = 7.4): -1.1395273
• Log P: 1.6424365
• 摩尔折射率: 76.1499 cm^3
• 极化性: 29.070965 Å^3
• 极化表面积: 39.6 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: 0.08
• LOG S: -0.23
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 4