3-{[4-(3-{1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carbonyl}piperidin-1-yl)piperidin-1-yl]methyl}pyridine

• ChemBase编号: 749022
• 分子式: C24H33N5O
• 平均质量: 407.55172
• 单一同位素质量: 407.2685107
• SMILES: N1(C(=O)C2CN(C3CCN(Cc4cnccc4)CC3)CCC2)Cc2n(ccc2)CC1
• Canonical SMILES: O=C(N1CCn2c(C1)ccc2)C1CCCN(C1)C1CCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C24H33N5O/c30-24(29-15-14-27-10-3-6-23(27)19-29)21-5-2-11-28(18-21)22-7-12-26(13-8-22)17-20-4-1-9-25-16-20/h1,3-4,6,9-10,16,21-22H,2,5,7-8,11-15,17-19H2
• InChIKey: UEXHOTPVPVOPKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[4-(3-{1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carbonyl}piperidin-1-yl)piperidin-1-yl]methyl}pyridine
• IUPAC传统名: 3-{[4-(3-{1H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carbonyl}piperidin-1-yl)piperidin-1-yl]methyl}pyridine
• 别名: 3-(3,4-dihydropyrrolo[1,2-a]pyrazin-2(1H)-ylcarbonyl)-1'-(pyridin-3-ylmethyl)-1,4'-bipiperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.2359726
• LogD (pH = 7.4): -1.3608278
• Log P: 1.3697134
• 摩尔折射率: 119.915 cm^3
• 极化性: 46.42795 Å^3
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.47
• LOG S: -2.98
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 4