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

• ChemBase编号: 442502
• 分子式: C18H26N4S
• 平均质量: 330.49084
• 单一同位素质量: 330.18781785
• SMILES: n1(c(ncc1)C1CCN(Cc2nc(sc2)C)CC1)CC1CCC1
• Canonical SMILES: Cc1scc(n1)CN1CCC(CC1)c1nccn1CC1CCC1
• InChI: InChI=1S/C18H26N4S/c1-14-20-17(13-23-14)12-21-8-5-16(6-9-21)18-19-7-10-22(18)11-15-3-2-4-15/h7,10,13,15-16H,2-6,8-9,11-12H2,1H3
• InChIKey: LMDVLKIJUZJSKC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.08532468
• LogD (pH = 7.4): 2.1286397
• Log P: 2.5010908
• 摩尔折射率: 94.359 cm^3
• 极化性: 36.4339 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: 2.24
• LOG S: -2.52
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 5