1-(2-oxo-2-{3-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}ethyl)piperidin-2-one

• ChemBase编号: 559633
• 分子式: C19H25N5O2S
• 平均质量: 387.4991
• 单一同位素质量: 387.17289607
• SMILES: c1(n(Cc2ncsc2)ccn1)C1CN(C(=O)CN2C(=O)CCCC2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1nccn1Cc1cscn1)CN1CCCCC1=O
• InChI: InChI=1S/C19H25N5O2S/c25-17-5-1-2-7-23(17)12-18(26)22-8-3-4-15(10-22)19-20-6-9-24(19)11-16-13-27-14-21-16/h6,9,13-15H,1-5,7-8,10-12H2
• InChIKey: KHTNNOUZICWKPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-oxo-2-{3-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}ethyl)piperidin-2-one
• IUPAC传统名: 1-(2-oxo-2-{3-[1-(1,3-thiazol-4-ylmethyl)imidazol-2-yl]piperidin-1-yl}ethyl)piperidin-2-one
• 别名: 1-(2-oxo-2-{3-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}ethyl)piperidin-2-one

理论计算性质

JChem

• Acid pKa: 19.47219
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.31541073
• LogD (pH = 7.4): 0.2998164
• Log P: 0.32564646
• 摩尔折射率: 102.689 cm^3
• 极化性: 39.3831 Å^3
• 极化表面积: 71.33 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: 4
• 质子供体: 0
• Log P: 0.01
• LOG S: -3.34
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 5