4-[1-(2-methoxyethyl)-1H-imidazol-2-yl]-1-{[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}piperidine

• ChemBase编号: 676878
• 分子式: C18H27N5O3
• 平均质量: 361.43868
• 单一同位素质量: 361.21138975
• SMILES: n1c(onc1CN1CCC(c2n(ccn2)CCOC)CC1)C1OCCC1
• Canonical SMILES: COCCn1ccnc1C1CCN(CC1)Cc1noc(n1)C1CCCO1
• InChI: InChI=1S/C18H27N5O3/c1-24-12-10-23-9-6-19-17(23)14-4-7-22(8-5-14)13-16-20-18(26-21-16)15-3-2-11-25-15/h6,9,14-15H,2-5,7-8,10-13H2,1H3
• InChIKey: ZVMWGGWHCYWTPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(2-methoxyethyl)-1H-imidazol-2-yl]-1-{[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}piperidine
• IUPAC传统名: 4-[1-(2-methoxyethyl)imidazol-2-yl]-1-{[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}piperidine
• 别名: 4-[1-(2-methoxyethyl)-1H-imidazol-2-yl]-1-{[5-(tetrahydro-2-furanyl)-1,2,4-oxadiazol-3-yl]methyl}piperidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.51238525
• LogD (pH = 7.4): 0.95639074
• Log P: 1.1108619
• 摩尔折射率: 98.0398 cm^3
• 极化性: 37.130424 Å^3
• 极化表面积: 78.44 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: -0.15
• LOG S: -2.01
• 极化表面积: 78.44 Å^2
• 可自由旋转的化学键: 7