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

• ChemBase编号: 842925
• 分子式: C29H26N4O
• 平均质量: 446.54294
• 单一同位素质量: 446.21066147
• SMILES: n1(c2c(c3c1cccc3)cc(C(=O)N1CCC(c3nc(ncc3)c3ccccc3)CC1)cc2)C
• Canonical SMILES: O=C(c1ccc2c(c1)c1ccccc1n2C)N1CCC(CC1)c1ccnc(n1)c1ccccc1
• InChI: InChI=1S/C29H26N4O/c1-32-26-10-6-5-9-23(26)24-19-22(11-12-27(24)32)29(34)33-17-14-20(15-18-33)25-13-16-30-28(31-25)21-7-3-2-4-8-21/h2-13,16,19-20H,14-15,17-18H2,1H3
• InChIKey: UKUMXKSUIWMTQY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.515721
• LogD (pH = 7.4): 5.5157647
• Log P: 5.515765
• 摩尔折射率: 145.7038 cm^3
• 极化性: 54.32514 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.82
• LOG S: -8.11
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 3