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

• ChemBase编号: 449105
• 分子式: C18H26N4S
• 平均质量: 330.49084
• 单一同位素质量: 330.18781785
• SMILES: c1(n(ccn1)CC1CCC1)C1CN(Cc2c(ncs2)C)CCC1
• Canonical SMILES: Cc1ncsc1CN1CCCC(C1)c1nccn1CC1CCC1
• InChI: InChI=1S/C18H26N4S/c1-14-17(23-13-20-14)12-21-8-3-6-16(11-21)18-19-7-9-22(18)10-15-4-2-5-15/h7,9,13,15-16H,2-6,8,10-12H2,1H3
• InChIKey: BCEMJHDFBHCPKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]-1-[(4-methyl-1,3-thiazol-5-yl)methyl]piperidine
• IUPAC传统名: 3-[1-(cyclobutylmethyl)imidazol-2-yl]-1-[(4-methyl-1,3-thiazol-5-yl)methyl]piperidine
• 别名: 3-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]-1-[(4-methyl-1,3-thiazol-5-yl)methyl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.7311233
• LogD (pH = 7.4): 1.320255
• Log P: 2.7162714
• 摩尔折射率: 94.6621 cm^3
• 极化性: 36.43293 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: 2.14
• LOG S: -2.43
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 5