1-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-3-[1-(propan-2-yl)-1H-imidazol-2-yl]piperidine

• ChemBase编号: 731775
• 分子式: C18H28N4S
• 平均质量: 332.50672
• 单一同位素质量: 332.20346792
• SMILES: c1(n(ccn1)C(C)C)C1CN(Cc2sc(nc2CC)C)CCC1
• Canonical SMILES: CCc1nc(sc1CN1CCCC(C1)c1nccn1C(C)C)C
• InChI: InChI=1S/C18H28N4S/c1-5-16-17(23-14(4)20-16)12-21-9-6-7-15(11-21)18-19-8-10-22(18)13(2)3/h8,10,13,15H,5-7,9,11-12H2,1-4H3
• InChIKey: NTEYONVMOZBHPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-3-[1-(propan-2-yl)-1H-imidazol-2-yl]piperidine
• IUPAC传统名: 1-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-3-(1-isopropylimidazol-2-yl)piperidine
• 别名: 1-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-3-(1-isopropyl-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): -0.5647984
• LogD (pH = 7.4): 1.4462632
• Log P: 3.088109
• 摩尔折射率: 96.3541 cm^3
• 极化性: 37.078754 Å^3
• 极化表面积: 33.95 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: 2.75
• LOG S: -2.96
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 5