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

• ChemBase编号: 416096
• 分子式: C21H23N5O
• 平均质量: 361.44022
• 单一同位素质量: 361.19026038
• SMILES: c12[nH]c3c(c2CCCC1C(=O)N1CCN(c2ncccn2)CC1)cccc3
• Canonical SMILES: O=C(C1CCCc2c1[nH]c1c2cccc1)N1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C21H23N5O/c27-20(25-11-13-26(14-12-25)21-22-9-4-10-23-21)17-7-3-6-16-15-5-1-2-8-18(15)24-19(16)17/h1-2,4-5,8-10,17,24H,3,6-7,11-14H2
• InChIKey: FVKYXYWZCONXKF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.66606
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.798813
• LogD (pH = 7.4): 2.800906
• Log P: 2.8009326
• 摩尔折射率: 105.5186 cm^3
• 极化性: 40.723003 Å^3
• 极化表面积: 65.12 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: 3
• 质子供体: 1
• Log P: 3.12
• LOG S: -5.27
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 2