4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-(5-phenyl-1,2,4-oxadiazol-3-yl)piperidine

• ChemBase编号: 499825
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: n1c(noc1c1ccccc1)N1CCC(c2n(CC3CC3)ccn2)CC1
• Canonical SMILES: c1ccc(cc1)c1onc(n1)N1CCC(CC1)c1nccn1CC1CC1
• InChI: InChI=1S/C20H23N5O/c1-2-4-17(5-3-1)19-22-20(23-26-19)24-11-8-16(9-12-24)18-21-10-13-25(18)14-15-6-7-15/h1-5,10,13,15-16H,6-9,11-12,14H2
• InChIKey: YSHXRZXCYVCATO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7867413
• LogD (pH = 7.4): 3.6044624
• Log P: 3.741422
• 摩尔折射率: 112.1807 cm^3
• 极化性: 38.21318 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: 4
• 质子供体: 0
• Log P: 2.55
• LOG S: -3.93
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 5