1-{5-[(3,3-difluoropiperidin-1-yl)methyl]imidazo[2,1-b][1,3]thiazole-6-carbonyl}-4-methyl-1,4-diazepane

• ChemBase编号: 730573
• 分子式: C18H25F2N5OS
• 平均质量: 397.4858064
• 单一同位素质量: 397.17478789
• SMILES: c1(c(n2c(n1)scc2)CN1CC(F)(F)CCC1)C(=O)N1CCN(CCC1)C
• Canonical SMILES: CN1CCCN(CC1)C(=O)c1nc2n(c1CN1CCCC(C1)(F)F)ccs2
• InChI: InChI=1S/C18H25F2N5OS/c1-22-5-3-7-24(9-8-22)16(26)15-14(25-10-11-27-17(25)21-15)12-23-6-2-4-18(19,20)13-23/h10-11H,2-9,12-13H2,1H3
• InChIKey: INJCEDPEHYIPFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-[(3,3-difluoropiperidin-1-yl)methyl]imidazo[2,1-b][1,3]thiazole-6-carbonyl}-4-methyl-1,4-diazepane
• IUPAC传统名: 1-{5-[(3,3-difluoropiperidin-1-yl)methyl]imidazo[2,1-b][1,3]thiazole-6-carbonyl}-4-methyl-1,4-diazepane
• 别名: 5-[(3,3-difluoropiperidin-1-yl)methyl]-6-[(4-methyl-1,4-diazepan-1-yl)carbonyl]imidazo[2,1-b][1,3]thiazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.0473452
• LogD (pH = 7.4): 0.66941386
• Log P: 1.1233094
• 摩尔折射率: 113.6673 cm^3
• 极化性: 38.042957 Å^3
• 极化表面积: 44.09 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: 0
• Log P: 0.59
• LOG S: -2.6
• 极化表面积: 44.09 Å^2
• 可自由旋转的化学键: 3