3-(4-methyl-1,3-thiazol-5-yl)-1-[4-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]propan-1-one

• ChemBase编号: 512856
• 分子式: C20H24N4OS
• 平均质量: 368.49576
• 单一同位素质量: 368.16708241
• SMILES: n1c([nH]c2c1c(ccc2)C)C1CCN(C(=O)CCc2c(ncs2)C)CC1
• Canonical SMILES: O=C(N1CCC(CC1)c1[nH]c2c(n1)c(C)ccc2)CCc1scnc1C
• InChI: InChI=1S/C20H24N4OS/c1-13-4-3-5-16-19(13)23-20(22-16)15-8-10-24(11-9-15)18(25)7-6-17-14(2)21-12-26-17/h3-5,12,15H,6-11H2,1-2H3,(H,22,23)
• InChIKey: XPMOFVREBVFEFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-methyl-1,3-thiazol-5-yl)-1-[4-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]propan-1-one
• IUPAC传统名: 3-(4-methyl-1,3-thiazol-5-yl)-1-[4-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]propan-1-one
• 别名: 4-methyl-2-{1-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-4-piperidinyl}-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 12.265123
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4552414
• LogD (pH = 7.4): 2.8037941
• Log P: 2.811021
• 摩尔折射率: 103.5088 cm^3
• 极化性: 40.74139 Å^3
• 极化表面积: 61.88 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: 2.89
• LOG S: -4.35
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4