6-[1-(1-benzothiophen-2-ylmethyl)piperidin-4-yl]-2-methylpyrimidin-4-ol

• ChemBase编号: 673138
• 分子式: C19H21N3OS
• 平均质量: 339.45454
• 单一同位素质量: 339.14053331
• SMILES: c1(sc2c(c1)cccc2)CN1CCC(c2nc(nc(c2)O)C)CC1
• Canonical SMILES: Oc1nc(C)nc(c1)C1CCN(CC1)Cc1cc2c(s1)cccc2
• InChI: InChI=1S/C19H21N3OS/c1-13-20-17(11-19(23)21-13)14-6-8-22(9-7-14)12-16-10-15-4-2-3-5-18(15)24-16/h2-5,10-11,14H,6-9,12H2,1H3,(H,20,21,23)
• InChIKey: CVIZXWNVQNIHNH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[1-(1-benzothiophen-2-ylmethyl)piperidin-4-yl]-2-methylpyrimidin-4-ol
• IUPAC传统名: 6-[1-(1-benzothiophen-2-ylmethyl)piperidin-4-yl]-2-methylpyrimidin-4-ol
• 别名: 6-[1-(1-benzothien-2-ylmethyl)-4-piperidinyl]-2-methyl-4-pyrimidinol

理论计算性质

JChem

• Acid pKa: 12.699675
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0344368
• LogD (pH = 7.4): 2.7001278
• Log P: 4.285299
• 摩尔折射率: 97.6957 cm^3
• 极化性: 38.443157 Å^3
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.94
• LOG S: -3.18
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 3