1-{4-[5-(3-fluorophenyl)-2-[(2-methoxyethyl)sulfanyl]pyrimidin-4-yl]piperidin-1-yl}-2-(1H-imidazol-1-yl)ethan-1-one

• ChemBase编号: 777002
• 分子式: C23H26FN5O2S
• 平均质量: 455.5482432
• 单一同位素质量: 455.17912432
• SMILES: c1(c(nc(nc1)SCCOC)C1CCN(C(=O)Cn2cncc2)CC1)c1cc(F)ccc1
• Canonical SMILES: COCCSc1ncc(c(n1)C1CCN(CC1)C(=O)Cn1cncc1)c1cccc(c1)F
• InChI: InChI=1S/C23H26FN5O2S/c1-31-11-12-32-23-26-14-20(18-3-2-4-19(24)13-18)22(27-23)17-5-8-29(9-6-17)21(30)15-28-10-7-25-16-28/h2-4,7,10,13-14,16-17H,5-6,8-9,11-12,15H2,1H3
• InChIKey: PBPGNMPIPNQSBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[5-(3-fluorophenyl)-2-[(2-methoxyethyl)sulfanyl]pyrimidin-4-yl]piperidin-1-yl}-2-(1H-imidazol-1-yl)ethan-1-one
• IUPAC传统名: 1-{4-[5-(3-fluorophenyl)-2-[(2-methoxyethyl)sulfanyl]pyrimidin-4-yl]piperidin-1-yl}-2-(imidazol-1-yl)ethanone
• 别名: 5-(3-fluorophenyl)-4-[1-(1H-imidazol-1-ylacetyl)-4-piperidinyl]-2-[(2-methoxyethyl)thio]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.940848
• LogD (pH = 7.4): 2.4052992
• Log P: 2.4646761
• 摩尔折射率: 123.9659 cm^3
• 极化性: 48.218674 Å^3
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.72
• LOG S: -5.11
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 7