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

• ChemBase编号: 668652
• 分子式: C20H24N4OS
• 平均质量: 368.49576
• 单一同位素质量: 368.16708241
• SMILES: n1c([nH]c2c1cccc2)CC1CN(C(=O)CCc2c(ncs2)C)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)Cc1nc2c([nH]1)cccc2)CCc1scnc1C
• InChI: InChI=1S/C20H24N4OS/c1-14-18(26-13-21-14)8-9-20(25)24-10-4-5-15(12-24)11-19-22-16-6-2-3-7-17(16)23-19/h2-3,6-7,13,15H,4-5,8-12H2,1H3,(H,22,23)
• InChIKey: DKPTXRXCUZGONK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.827973
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.328707
• LogD (pH = 7.4): 2.5601172
• Log P: 2.5641549
• 摩尔折射率: 102.9657 cm^3
• 极化性: 40.819515 Å^3
• 极化表面积: 61.88 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: 3
• 质子供体: 1
• Log P: 2.69
• LOG S: -4.18
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5