2-methyl-3-[(4-{1-methyl-octahydropyrrolo[1,2-a]piperazine-2-carbonyl}piperidin-4-yl)oxy]pyridine

• ChemBase编号: 660644
• 分子式: C20H30N4O2
• 平均质量: 358.4778
• 单一同位素质量: 358.23687622
• SMILES: N1(C(=O)C2(Oc3c(nccc3)C)CCNCC2)C(C2N(CC1)CCC2)C
• Canonical SMILES: CC1C2CCCN2CCN1C(=O)C1(CCNCC1)Oc1cccnc1C
• InChI: InChI=1S/C20H30N4O2/c1-15-18(6-3-9-22-15)26-20(7-10-21-11-8-20)19(25)24-14-13-23-12-4-5-17(23)16(24)2/h3,6,9,16-17,21H,4-5,7-8,10-14H2,1-2H3
• InChIKey: DTUYAVIIZLGBCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-3-[(4-{1-methyl-octahydropyrrolo[1,2-a]piperazine-2-carbonyl}piperidin-4-yl)oxy]pyridine
• IUPAC传统名: 2-methyl-3-[(4-{1-methyl-hexahydro-1H-pyrrolo[1,2-a]piperazine-2-carbonyl}piperidin-4-yl)oxy]pyridine
• 别名: 1-methyl-2-({4-[(2-methylpyridin-3-yl)oxy]piperidin-4-yl}carbonyl)octahydropyrrolo[1,2-a]pyrazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -6.1403303
• LogD (pH = 7.4): -3.0968332
• Log P: 0.4488296
• 摩尔折射率: 100.5323 cm^3
• 极化性: 39.73034 Å^3
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.7
• LOG S: -3.27
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 3