1-{1-ethyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-2-yl}-2-(1-propylpiperidin-4-yl)ethan-1-one

• ChemBase编号: 682332
• 分子式: C19H31N3O
• 平均质量: 317.46894
• 单一同位素质量: 317.24671263
• SMILES: N1(C(=O)CC2CCN(CC2)CCC)C(c2n(ccc2)CC1)CC
• Canonical SMILES: CCCN1CCC(CC1)CC(=O)N1CCn2c(C1CC)ccc2
• InChI: InChI=1S/C19H31N3O/c1-3-9-20-11-7-16(8-12-20)15-19(23)22-14-13-21-10-5-6-18(21)17(22)4-2/h5-6,10,16-17H,3-4,7-9,11-15H2,1-2H3
• InChIKey: MGXYFQZWLLHVCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-ethyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-2-yl}-2-(1-propylpiperidin-4-yl)ethan-1-one
• IUPAC传统名: 1-{1-ethyl-1H,3H,4H-pyrrolo[1,2-a]pyrazin-2-yl}-2-(1-propylpiperidin-4-yl)ethanone
• 别名: 1-ethyl-2-[(1-propylpiperidin-4-yl)acetyl]-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.65330166
• LogD (pH = 7.4): 0.74479264
• Log P: 2.6872284
• 摩尔折射率: 94.9527 cm^3
• 极化性: 36.93752 Å^3
• 极化表面积: 28.48 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: 2
• 质子供体: 0
• Log P: 2.55
• LOG S: -3.69
• 极化表面积: 28.48 Å^2
• 可自由旋转的化学键: 5