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

• ChemBase编号: 479549
• 分子式: C22H26N4O
• 平均质量: 362.46804
• 单一同位素质量: 362.21066147
• SMILES: c12[nH]c3c(c2CCCC1C(=O)N1CCC(c2n(ccn2)C)CC1)cccc3
• Canonical SMILES: Cn1ccnc1C1CCN(CC1)C(=O)C1CCCc2c1[nH]c1c2cccc1
• InChI: InChI=1S/C22H26N4O/c1-25-14-11-23-21(25)15-9-12-26(13-10-15)22(27)18-7-4-6-17-16-5-2-3-8-19(16)24-20(17)18/h2-3,5,8,11,14-15,18,24H,4,6-7,9-10,12-13H2,1H3
• InChIKey: VKWVSAAWJLPXHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(1-methyl-1H-imidazol-2-yl)piperidine-1-carbonyl]-2,3,4,9-tetrahydro-1H-carbazole
• IUPAC传统名: 1-[4-(1-methylimidazol-2-yl)piperidine-1-carbonyl]-2,3,4,9-tetrahydro-1H-carbazole
• 别名: 1-{[4-(1-methyl-1H-imidazol-2-yl)piperidin-1-yl]carbonyl}-2,3,4,9-tetrahydro-1H-carbazole

理论计算性质

JChem

• Acid pKa: 16.66606
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.1095
• LogD (pH = 7.4): 2.7727566
• Log P: 2.8053901
• 摩尔折射率: 106.4481 cm^3
• 极化性: 41.79918 Å^3
• 极化表面积: 53.92 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.59
• LOG S: -4.05
• 极化表面积: 53.92 Å^2
• 可自由旋转的化学键: 2