5-methyl-5-[1-(9-methyl-9H-carbazole-3-carbonyl)piperidin-4-yl]-3-(pyridin-4-ylmethyl)imidazolidine-2,4-dione

• ChemBase编号: 329513
• 分子式: C29H29N5O3
• 平均质量: 495.57226
• 单一同位素质量: 495.22703981
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)c2cc3c(n(c4c3cccc4)C)cc2)CC1)C)Cc1ccncc1
• Canonical SMILES: O=C1NC(C(=O)N1Cc1ccncc1)(C)C1CCN(CC1)C(=O)c1ccc2c(c1)c1ccccc1n2C
• InChI: InChI=1S/C29H29N5O3/c1-29(27(36)34(28(37)31-29)18-19-9-13-30-14-10-19)21-11-15-33(16-12-21)26(35)20-7-8-25-23(17-20)22-5-3-4-6-24(22)32(25)2/h3-10,13-14,17,21H,11-12,15-16,18H2,1-2H3,(H,31,37)
• InChIKey: IQPMLFBPZVJBHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-5-[1-(9-methyl-9H-carbazole-3-carbonyl)piperidin-4-yl]-3-(pyridin-4-ylmethyl)imidazolidine-2,4-dione
• IUPAC传统名: 5-methyl-5-[1-(9-methylcarbazole-3-carbonyl)piperidin-4-yl]-3-(pyridin-4-ylmethyl)imidazolidine-2,4-dione
• 别名: 5-methyl-5-{1-[(9-methyl-9H-carbazol-3-yl)carbonyl]-4-piperidinyl}-3-(4-pyridinylmethyl)-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.371378
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7253323
• LogD (pH = 7.4): 2.8331072
• Log P: 2.83477
• 摩尔折射率: 140.3788 cm^3
• 极化性: 55.697273 Å^3
• 极化表面积: 87.54 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.69
• LOG S: -7.46
• 极化表面积: 87.54 Å^2
• 可自由旋转的化学键: 4