N-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-1-[4-(2-methyl-1H-imidazol-1-yl)phenyl]piperidin-4-amine

• ChemBase编号: 581239
• 分子式: C20H26N6O2
• 平均质量: 382.45944
• 单一同位素质量: 382.2117241
• SMILES: n1c(noc1CNC1CCN(c2ccc(n3c(ncc3)C)cc2)CC1)COC
• Canonical SMILES: COCc1noc(n1)CNC1CCN(CC1)c1ccc(cc1)n1ccnc1C
• InChI: InChI=1S/C20H26N6O2/c1-15-21-9-12-26(15)18-5-3-17(4-6-18)25-10-7-16(8-11-25)22-13-20-23-19(14-27-2)24-28-20/h3-6,9,12,16,22H,7-8,10-11,13-14H2,1-2H3
• InChIKey: DKTNHFVVBZPSFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-1-[4-(2-methyl-1H-imidazol-1-yl)phenyl]piperidin-4-amine
• IUPAC传统名: N-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-1-[4-(2-methylimidazol-1-yl)phenyl]piperidin-4-amine
• 别名: N-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-1-[4-(2-methyl-1H-imidazol-1-yl)phenyl]-4-piperidinamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.214422
• LogD (pH = 7.4): 1.3846619
• Log P: 1.7361447
• 摩尔折射率: 118.6656 cm^3
• 极化性: 41.23594 Å^3
• 极化表面积: 81.24 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: 6
• 质子供体: 1
• Log P: 0.98
• LOG S: -1.82
• 极化表面积: 81.24 Å^2
• 可自由旋转的化学键: 7