5-[2-(3-fluorophenyl)piperidine-1-carbonyl]-N,N,4-trimethylpyrimidin-2-amine

• ChemBase编号: 591551
• 分子式: C19H23FN4O
• 平均质量: 342.4105232
• 单一同位素质量: 342.1855896
• SMILES: C(=O)(N1C(c2cc(F)ccc2)CCCC1)c1c(nc(nc1)N(C)C)C
• Canonical SMILES: Fc1cccc(c1)C1CCCCN1C(=O)c1cnc(nc1C)N(C)C
• InChI: InChI=1S/C19H23FN4O/c1-13-16(12-21-19(22-13)23(2)3)18(25)24-10-5-4-9-17(24)14-7-6-8-15(20)11-14/h6-8,11-12,17H,4-5,9-10H2,1-3H3
• InChIKey: WTGQHJOKJSQSHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-(3-fluorophenyl)piperidine-1-carbonyl]-N,N,4-trimethylpyrimidin-2-amine
• IUPAC传统名: 5-[2-(3-fluorophenyl)piperidine-1-carbonyl]-N,N,4-trimethylpyrimidin-2-amine
• 别名: 5-{[2-(3-fluorophenyl)-1-piperidinyl]carbonyl}-N,N,4-trimethyl-2-pyrimidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.0422723
• LogD (pH = 7.4): 3.043224
• Log P: 3.0432363
• 摩尔折射率: 97.2014 cm^3
• 极化性: 35.70352 Å^3
• 极化表面积: 49.33 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: 0
• Log P: 2.91
• LOG S: -4.18
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3