5-{3-[2-(3-fluorophenyl)ethyl]piperidine-1-carbonyl}-N-(propan-2-yl)pyrimidin-2-amine

• ChemBase编号: 502732
• 分子式: C21H27FN4O
• 平均质量: 370.4636832
• 单一同位素质量: 370.21688972
• SMILES: N1(C(=O)c2cnc(nc2)NC(C)C)CC(CCc2cc(F)ccc2)CCC1
• Canonical SMILES: CC(Nc1ncc(cn1)C(=O)N1CCCC(C1)CCc1cccc(c1)F)C
• InChI: InChI=1S/C21H27FN4O/c1-15(2)25-21-23-12-18(13-24-21)20(27)26-10-4-6-17(14-26)9-8-16-5-3-7-19(22)11-16/h3,5,7,11-13,15,17H,4,6,8-10,14H2,1-2H3,(H,23,24,25)
• InChIKey: OSHDFWBANMFPCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{3-[2-(3-fluorophenyl)ethyl]piperidine-1-carbonyl}-N-(propan-2-yl)pyrimidin-2-amine
• IUPAC传统名: 5-{3-[2-(3-fluorophenyl)ethyl]piperidine-1-carbonyl}-N-isopropylpyrimidin-2-amine
• 别名: 5-({3-[2-(3-fluorophenyl)ethyl]-1-piperidinyl}carbonyl)-N-isopropyl-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 14.869906
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.653576
• LogD (pH = 7.4): 3.6536562
• Log P: 3.6536572
• 摩尔折射率: 107.0283 cm^3
• 极化性: 39.382008 Å^3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.84
• LOG S: -4.33
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 6