6-{1-[2-(7-fluoro-2-methyl-1H-indol-3-yl)acetyl]piperidin-3-yl}-3,4-dihydropyrimidin-4-one

• ChemBase编号: 475880
• 分子式: C20H21FN4O2
• 平均质量: 368.4047432
• 单一同位素质量: 368.16485415
• SMILES: c1(c([nH]c2c1cccc2F)C)CC(=O)N1CC(c2cc(=O)[nH]cn2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1nc[nH]c(=O)c1)Cc1c(C)[nH]c2c1cccc2F
• InChI: InChI=1S/C20H21FN4O2/c1-12-15(14-5-2-6-16(21)20(14)24-12)8-19(27)25-7-3-4-13(10-25)17-9-18(26)23-11-22-17/h2,5-6,9,11,13,24H,3-4,7-8,10H2,1H3,(H,22,23,26)
• InChIKey: SVMVHGROOBCUSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{1-[2-(7-fluoro-2-methyl-1H-indol-3-yl)acetyl]piperidin-3-yl}-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 6-{1-[2-(7-fluoro-2-methyl-1H-indol-3-yl)acetyl]piperidin-3-yl}-3H-pyrimidin-4-one
• 别名: 6-{1-[(7-fluoro-2-methyl-1H-indol-3-yl)acetyl]piperidin-3-yl}pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.429147
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.3185931
• LogD (pH = 7.4): 1.3151249
• Log P: 1.3187051
• 摩尔折射率: 101.5457 cm^3
• 极化性: 38.659645 Å^3
• 极化表面积: 77.56 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.6
• LOG S: -4.1
• 极化表面积: 81.85 Å^2
• 可自由旋转的化学键: 3