1-[3-(pyrimidin-4-yl)piperidine-1-carbonyl]-2,3,4,9-tetrahydro-1H-carbazole

• ChemBase编号: 379168
• 分子式: C22H24N4O
• 平均质量: 360.45216
• 单一同位素质量: 360.19501141
• SMILES: c12[nH]c3c(c2CCCC1C(=O)N1CC(c2ncncc2)CCC1)cccc3
• Canonical SMILES: O=C(C1CCCc2c1[nH]c1c2cccc1)N1CCCC(C1)c1ccncn1
• InChI: InChI=1S/C22H24N4O/c27-22(26-12-4-5-15(13-26)19-10-11-23-14-24-19)18-8-3-7-17-16-6-1-2-9-20(16)25-21(17)18/h1-2,6,9-11,14-15,18,25H,3-5,7-8,12-13H2
• InChIKey: ALMPDMIFOQYFLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(pyrimidin-4-yl)piperidine-1-carbonyl]-2,3,4,9-tetrahydro-1H-carbazole
• IUPAC传统名: 1-[3-(pyrimidin-4-yl)piperidine-1-carbonyl]-2,3,4,9-tetrahydro-1H-carbazole
• 别名: 1-{[3-(4-pyrimidinyl)-1-piperidinyl]carbonyl}-2,3,4,9-tetrahydro-1H-carbazole

理论计算性质

JChem

• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 16.66606
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9408598
• LogD (pH = 7.4): 2.9408863
• Log P: 2.9408865
• 摩尔折射率: 105.2577 cm^3
• 极化性: 41.43533 Å^3

Provided by Chembridge

• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 3
• 质子供体: 1
• Log P: 3.78
• LOG S: -5.39