5-{4-[5-(3-fluorophenyl)-2-[(2-methoxyethyl)sulfanyl]pyrimidin-4-yl]piperidine-1-carbonyl}-1H-indole

• ChemBase编号: 347226
• 分子式: C27H27FN4O2S
• 平均质量: 490.5922832
• 单一同位素质量: 490.18387534
• SMILES: c1(c(nc(nc1)SCCOC)C1CCN(C(=O)c2cc3c([nH]cc3)cc2)CC1)c1cc(F)ccc1
• Canonical SMILES: COCCSc1ncc(c(n1)C1CCN(CC1)C(=O)c1ccc2c(c1)cc[nH]2)c1cccc(c1)F
• InChI: InChI=1S/C27H27FN4O2S/c1-34-13-14-35-27-30-17-23(19-3-2-4-22(28)16-19)25(31-27)18-8-11-32(12-9-18)26(33)21-5-6-24-20(15-21)7-10-29-24/h2-7,10,15-18,29H,8-9,11-14H2,1H3
• InChIKey: NPADXUAZFICWBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{4-[5-(3-fluorophenyl)-2-[(2-methoxyethyl)sulfanyl]pyrimidin-4-yl]piperidine-1-carbonyl}-1H-indole
• IUPAC传统名: 5-{4-[5-(3-fluorophenyl)-2-[(2-methoxyethyl)sulfanyl]pyrimidin-4-yl]piperidine-1-carbonyl}-1H-indole
• 别名: 5-[(4-{5-(3-fluorophenyl)-2-[(2-methoxyethyl)thio]-4-pyrimidinyl}-1-piperidinyl)carbonyl]-1H-indole

理论计算性质

JChem

• Acid pKa: 15.916987
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.6378136
• LogD (pH = 7.4): 4.6378317
• Log P: 4.6378317
• 摩尔折射率: 138.3725 cm^3
• 极化性: 54.544662 Å^3
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.57
• LOG S: -8.11
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 6