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

• ChemBase编号: 566432
• 分子式: C17H21N5OS
• 平均质量: 343.44654
• 单一同位素质量: 343.14668132
• SMILES: n1(c(ncc1)C1CCN(Cc2nc(oc2)C)CC1)Cc1ncsc1
• Canonical SMILES: Cc1occ(n1)CN1CCC(CC1)c1nccn1Cc1cscn1
• InChI: InChI=1S/C17H21N5OS/c1-13-20-15(10-23-13)8-21-5-2-14(3-6-21)17-18-4-7-22(17)9-16-11-24-12-19-16/h4,7,10-12,14H,2-3,5-6,8-9H2,1H3
• InChIKey: VPAWDZJUFULBKD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.5992556
• LogD (pH = 7.4): 0.6717216
• Log P: 1.0237813
• 摩尔折射率: 92.6158 cm^3
• 极化性: 35.400375 Å^3
• 极化表面积: 59.98 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: 5
• 质子供体: 0
• Log P: -0.15
• LOG S: -1.88
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 5