N,N-dimethyl-4-oxo-4-{3-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}butanamide

• ChemBase编号: 402619
• 分子式: C18H25N5O2S
• 平均质量: 375.4884
• 单一同位素质量: 375.17289607
• SMILES: c1(n(Cc2ncsc2)ccn1)C1CN(C(=O)CCC(=O)N(C)C)CCC1
• Canonical SMILES: O=C(N(C)C)CCC(=O)N1CCCC(C1)c1nccn1Cc1cscn1
• InChI: InChI=1S/C18H25N5O2S/c1-21(2)16(24)5-6-17(25)22-8-3-4-14(10-22)18-19-7-9-23(18)11-15-12-26-13-20-15/h7,9,12-14H,3-6,8,10-11H2,1-2H3
• InChIKey: BTMUWTLSXWJMNM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.64010304
• LogD (pH = 7.4): -0.02487581
• Log P: 9.5426466E-4
• 摩尔折射率: 100.0014 cm^3
• 极化性: 38.267025 Å^3
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.74
• LOG S: -2.62
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 6