3-(1,3-benzothiazol-2-yl)-1-{3-[(2-methyl-1H-imidazol-1-yl)methyl]piperidin-1-yl}propan-1-one

• ChemBase编号: 431489
• 分子式: C20H24N4OS
• 平均质量: 368.49576
• 单一同位素质量: 368.16708241
• SMILES: n1c(sc2c1cccc2)CCC(=O)N1CC(Cn2c(ncc2)C)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)Cn1ccnc1C)CCc1nc2c(s1)cccc2
• InChI: InChI=1S/C20H24N4OS/c1-15-21-10-12-23(15)13-16-5-4-11-24(14-16)20(25)9-8-19-22-17-6-2-3-7-18(17)26-19/h2-3,6-7,10,12,16H,4-5,8-9,11,13-14H2,1H3
• InChIKey: WNPFVEZAXGQNDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1,3-benzothiazol-2-yl)-1-{3-[(2-methyl-1H-imidazol-1-yl)methyl]piperidin-1-yl}propan-1-one
• IUPAC传统名: 3-(1,3-benzothiazol-2-yl)-1-{3-[(2-methylimidazol-1-yl)methyl]piperidin-1-yl}propan-1-one
• 别名: 2-(3-{3-[(2-methyl-1H-imidazol-1-yl)methyl]-1-piperidinyl}-3-oxopropyl)-1,3-benzothiazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2293984
• LogD (pH = 7.4): 1.9979515
• Log P: 2.2421196
• 摩尔折射率: 102.6107 cm^3
• 极化性: 40.846836 Å^3
• 极化表面积: 51.02 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: 0
• Log P: 2.6
• LOG S: -4.11
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5