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

• ChemBase编号: 786492
• 分子式: C20H31N5O
• 平均质量: 357.49304
• 单一同位素质量: 357.25286064
• SMILES: c1(c2n(c(cc2)C)C)nnc(o1)CN1C(CCN2CCCC2)CCCC1
• Canonical SMILES: Cn1c(C)ccc1c1nnc(o1)CN1CCCCC1CCN1CCCC1
• InChI: InChI=1S/C20H31N5O/c1-16-8-9-18(23(16)2)20-22-21-19(26-20)15-25-13-4-3-7-17(25)10-14-24-11-5-6-12-24/h8-9,17H,3-7,10-15H2,1-2H3
• InChIKey: UALRCBZYSNWNBD-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-(pyrrolidin-1-yl)ethyl]piperidine
• IUPAC传统名: 1-{[5-(1,5-dimethylpyrrol-2-yl)-1,3,4-oxadiazol-2-yl]methyl}-2-[2-(pyrrolidin-1-yl)ethyl]piperidine
• 别名: 1-{[5-(1,5-dimethyl-1H-pyrrol-2-yl)-1,3,4-oxadiazol-2-yl]methyl}-2-[2-(1-pyrrolidinyl)ethyl]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.648754
• LogD (pH = 7.4): -0.6443741
• Log P: 1.8116766
• 摩尔折射率: 116.8753 cm^3
• 极化性: 40.64063 Å^3
• 极化表面积: 50.33 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: 1.69
• LOG S: -2.24
• 极化表面积: 50.33 Å^2
• 可自由旋转的化学键: 6