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

• ChemBase编号: 563491
• 分子式: C20H28N6O
• 平均质量: 368.47592
• 单一同位素质量: 368.23245955
• SMILES: c1(c2n(c(cc2)C)C)nnc(o1)CN1C(CCn2c(ncc2)C)CCCC1
• Canonical SMILES: Cc1nccn1CCC1CCCCN1Cc1nnc(o1)c1ccc(n1C)C
• InChI: InChI=1S/C20H28N6O/c1-15-7-8-18(24(15)3)20-23-22-19(27-20)14-26-11-5-4-6-17(26)9-12-25-13-10-21-16(25)2/h7-8,10,13,17H,4-6,9,11-12,14H2,1-3H3
• InChIKey: BYJPHNAKUZBDOS-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-[2-(2-methyl-1H-imidazol-1-yl)ethyl]piperidine
• IUPAC传统名: 1-{[5-(1,5-dimethylpyrrol-2-yl)-1,3,4-oxadiazol-2-yl]methyl}-2-[2-(2-methylimidazol-1-yl)ethyl]piperidine
• 别名: 1-{[5-(1,5-dimethyl-1H-pyrrol-2-yl)-1,3,4-oxadiazol-2-yl]methyl}-2-[2-(2-methyl-1H-imidazol-1-yl)ethyl]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.0601773
• LogD (pH = 7.4): 0.47096834
• Log P: 1.4172262
• 摩尔折射率: 117.6964 cm^3
• 极化性: 40.56761 Å^3
• 极化表面积: 64.91 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.8
• LOG S: -1.56
• 极化表面积: 64.91 Å^2
• 可自由旋转的化学键: 6