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

• ChemBase编号: 627181
• 分子式: C18H21N5OS
• 平均质量: 355.45724
• 单一同位素质量: 355.14668132
• SMILES: c1(nc(cs1)CO)N1CCC(c2n(ccn2)Cc2ccncc2)CC1
• Canonical SMILES: OCc1csc(n1)N1CCC(CC1)c1nccn1Cc1ccncc1
• InChI: InChI=1S/C18H21N5OS/c24-12-16-13-25-18(21-16)22-8-3-15(4-9-22)17-20-7-10-23(17)11-14-1-5-19-6-2-14/h1-2,5-7,10,13,15,24H,3-4,8-9,11-12H2
• InChIKey: NANDNDYXZPLHOZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.990336
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.5269981
• LogD (pH = 7.4): 1.6098782
• Log P: 1.7432282
• 摩尔折射率: 98.0061 cm^3
• 极化性: 36.976826 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: -0.45
• LOG S: -1.42
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 5