N-ethyl-5-[2-(4-fluorophenyl)piperidine-1-carbonyl]pyrimidin-2-amine

• ChemBase编号: 387362
• 分子式: C18H21FN4O
• 平均质量: 328.3839432
• 单一同位素质量: 328.16993953
• SMILES: N1(C(=O)c2cnc(nc2)NCC)C(c2ccc(cc2)F)CCCC1
• Canonical SMILES: CCNc1ncc(cn1)C(=O)N1CCCCC1c1ccc(cc1)F
• InChI: InChI=1S/C18H21FN4O/c1-2-20-18-21-11-14(12-22-18)17(24)23-10-4-3-5-16(23)13-6-8-15(19)9-7-13/h6-9,11-12,16H,2-5,10H2,1H3,(H,20,21,22)
• InChIKey: MXWGMUNEQKEDDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-5-[2-(4-fluorophenyl)piperidine-1-carbonyl]pyrimidin-2-amine
• IUPAC传统名: N-ethyl-5-[2-(4-fluorophenyl)piperidine-1-carbonyl]pyrimidin-2-amine
• 别名: N-ethyl-5-{[2-(4-fluorophenyl)-1-piperidinyl]carbonyl}-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 15.315229
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6333215
• LogD (pH = 7.4): 2.633407
• Log P: 2.6334083
• 摩尔折射率: 93.1237 cm^3
• 极化性: 33.943996 Å^3
• 极化表面积: 58.12 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: 3
• 质子供体: 1
• Log P: 1.59
• LOG S: -2.95
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 4