1-{[5-(1,5-dimethyl-1H-pyrrol-2-yl)-1,3,4-oxadiazol-2-yl]methyl}-2-(3-methoxyphenyl)piperidine

• ChemBase编号: 507678
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: c1(c2n(c(cc2)C)C)nnc(o1)CN1C(c2cc(OC)ccc2)CCCC1
• Canonical SMILES: COc1cccc(c1)C1CCCCN1Cc1nnc(o1)c1ccc(n1C)C
• InChI: InChI=1S/C21H26N4O2/c1-15-10-11-19(24(15)2)21-23-22-20(27-21)14-25-12-5-4-9-18(25)16-7-6-8-17(13-16)26-3/h6-8,10-11,13,18H,4-5,9,12,14H2,1-3H3
• InChIKey: BBJDGGLBUMVWPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[5-(1,5-dimethyl-1H-pyrrol-2-yl)-1,3,4-oxadiazol-2-yl]methyl}-2-(3-methoxyphenyl)piperidine
• IUPAC传统名: 1-{[5-(1,5-dimethylpyrrol-2-yl)-1,3,4-oxadiazol-2-yl]methyl}-2-(3-methoxyphenyl)piperidine
• 别名: 1-{[5-(1,5-dimethyl-1H-pyrrol-2-yl)-1,3,4-oxadiazol-2-yl]methyl}-2-(3-methoxyphenyl)piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.113746
• LogD (pH = 7.4): 2.6484137
• Log P: 2.8940766
• 摩尔折射率: 117.5256 cm^3
• 极化性: 40.900433 Å^3
• 极化表面积: 56.32 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: 2.36
• LOG S: -2.88
• 极化表面积: 56.32 Å^2
• 可自由旋转的化学键: 5