4-(1H-imidazol-1-ylmethyl)-1-{[2-(thiophen-2-yl)pyrimidin-5-yl]methyl}piperidin-4-ol

• ChemBase编号: 581914
• 分子式: C18H21N5OS
• 平均质量: 355.45724
• 单一同位素质量: 355.14668132
• SMILES: c1(c2sccc2)ncc(CN2CCC(Cn3cncc3)(CC2)O)cn1
• Canonical SMILES: OC1(CCN(CC1)Cc1cnc(nc1)c1cccs1)Cn1cncc1
• InChI: InChI=1S/C18H21N5OS/c24-18(13-23-8-5-19-14-23)3-6-22(7-4-18)12-15-10-20-17(21-11-15)16-2-1-9-25-16/h1-2,5,8-11,14,24H,3-4,6-7,12-13H2
• InChIKey: DWWVJJOOSSGFMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1H-imidazol-1-ylmethyl)-1-{[2-(thiophen-2-yl)pyrimidin-5-yl]methyl}piperidin-4-ol
• IUPAC传统名: 4-(imidazol-1-ylmethyl)-1-{[2-(thiophen-2-yl)pyrimidin-5-yl]methyl}piperidin-4-ol
• 别名: 4-(1H-imidazol-1-ylmethyl)-1-{[2-(2-thienyl)pyrimidin-5-yl]methyl}piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.253277
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.8530034
• LogD (pH = 7.4): 0.3165795
• Log P: 0.9607062
• 摩尔折射率: 109.1204 cm^3
• 极化性: 38.121693 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: 5
• 质子供体: 1
• Log P: 0.47
• LOG S: -1.19
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 5