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

• ChemBase编号: 594514
• 分子式: C18H26N4O
• 平均质量: 314.42524
• 单一同位素质量: 314.21066147
• SMILES: c1(c(onc1C)C)CN1CC(c2n(CC3CC3)ccn2)CCC1
• Canonical SMILES: Cc1onc(c1CN1CCCC(C1)c1nccn1CC1CC1)C
• InChI: InChI=1S/C18H26N4O/c1-13-17(14(2)23-20-13)12-21-8-3-4-16(11-21)18-19-7-9-22(18)10-15-5-6-15/h7,9,15-16H,3-6,8,10-12H2,1-2H3
• InChIKey: ROSNVDJHKYPWQL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.3041093
• LogD (pH = 7.4): 0.76832926
• Log P: 2.0445771
• 摩尔折射率: 91.6603 cm^3
• 极化性: 34.567055 Å^3
• 极化表面积: 47.09 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: 4
• 质子供体: 0
• Log P: 1.68
• LOG S: -1.92
• 极化表面积: 47.09 Å^2
• 可自由旋转的化学键: 5