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

• ChemBase编号: 576912
• 分子式: C18H21N5OS
• 平均质量: 355.45724
• 单一同位素质量: 355.14668132
• SMILES: c1(nc(cs1)CO)N1CC(c2n(ccn2)Cc2ncccc2)CCC1
• Canonical SMILES: OCc1csc(n1)N1CCCC(C1)c1nccn1Cc1ccccn1
• InChI: InChI=1S/C18H21N5OS/c24-12-16-13-25-18(21-16)23-8-3-4-14(10-23)17-20-7-9-22(17)11-15-5-1-2-6-19-15/h1-2,5-7,9,13-14,24H,3-4,8,10-12H2
• InChIKey: AVCJWTBBCWMFCU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.990124
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.96637076
• LogD (pH = 7.4): 1.8773392
• Log P: 1.9806076
• 摩尔折射率: 97.3299 cm^3
• 极化性: 36.978905 Å^3
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.4
• LOG S: -1.46
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 5