1-(2-methoxyethyl)-4-({1-methyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-2-yl}methyl)piperidine

• ChemBase编号: 675109
• 分子式: C17H29N3O
• 平均质量: 291.43166
• 单一同位素质量: 291.23106256
• SMILES: c12n(ccc2)CCN(C1C)CC1CCN(CC1)CCOC
• Canonical SMILES: COCCN1CCC(CC1)CN1CCn2c(C1C)ccc2
• InChI: InChI=1S/C17H29N3O/c1-15-17-4-3-7-19(17)10-11-20(15)14-16-5-8-18(9-6-16)12-13-21-2/h3-4,7,15-16H,5-6,8-14H2,1-2H3
• InChIKey: HBYWIMJFFWEWRG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyethyl)-4-({1-methyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-2-yl}methyl)piperidine
• IUPAC传统名: 1-(2-methoxyethyl)-4-({1-methyl-1H,3H,4H-pyrrolo[1,2-a]pyrazin-2-yl}methyl)piperidine
• 别名: 2-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-1-methyl-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -3.3556705
• LogD (pH = 7.4): -0.2070498
• Log P: 1.8236853
• 摩尔折射率: 87.8961 cm^3
• 极化性: 34.18751 Å^3
• 极化表面积: 20.64 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: 3
• 质子供体: 0
• Log P: 2.88
• LOG S: -2.78
• 极化表面积: 20.64 Å^2
• 可自由旋转的化学键: 5