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

• ChemBase编号: 639946
• 分子式: C20H24N4OS
• 平均质量: 368.49576
• 单一同位素质量: 368.16708241
• SMILES: c1(nc2c(n1C)cccc2)C1CCN(C(=O)CCc2c(ncs2)C)CC1
• Canonical SMILES: O=C(N1CCC(CC1)c1nc2c(n1C)cccc2)CCc1scnc1C
• InChI: InChI=1S/C20H24N4OS/c1-14-18(26-13-21-14)7-8-19(25)24-11-9-15(10-12-24)20-22-16-5-3-4-6-17(16)23(20)2/h3-6,13,15H,7-12H2,1-2H3
• InChIKey: QPJIIHBVEPUCNI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3608906
• LogD (pH = 7.4): 2.5188003
• Log P: 2.5212758
• 摩尔折射率: 103.3643 cm^3
• 极化性: 40.738377 Å^3
• 极化表面积: 51.02 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: 0
• Log P: 2.89
• LOG S: -4.36
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4