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

• ChemBase编号: 841549
• 分子式: C18H26N4OS
• 平均质量: 346.49024
• 单一同位素质量: 346.18273247
• SMILES: c1(n(Cc2ncsc2)ccn1)C1CN(C(=O)CC(C)(C)C)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1nccn1Cc1cscn1)CC(C)(C)C
• InChI: InChI=1S/C18H26N4OS/c1-18(2,3)9-16(23)21-7-4-5-14(10-21)17-19-6-8-22(17)11-15-12-24-13-20-15/h6,8,12-14H,4-5,7,9-11H2,1-3H3
• InChIKey: BFRBJNGESKSJGY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.626795
• LogD (pH = 7.4): 2.2420228
• Log P: 2.2678528
• 摩尔折射率: 95.7441 cm^3
• 极化性: 37.012417 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: 1.68
• LOG S: -3.16
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5