2-ethyl-4-[2-(3-fluorophenyl)piperidine-1-carbonyl]pyridine

• ChemBase编号: 833439
• 分子式: C19H21FN2O
• 平均质量: 312.3812432
• 单一同位素质量: 312.16379152
• SMILES: N1(C(=O)c2cc(ncc2)CC)C(c2cc(F)ccc2)CCCC1
• Canonical SMILES: CCc1nccc(c1)C(=O)N1CCCCC1c1cccc(c1)F
• InChI: InChI=1S/C19H21FN2O/c1-2-17-13-15(9-10-21-17)19(23)22-11-4-3-8-18(22)14-6-5-7-16(20)12-14/h5-7,9-10,12-13,18H,2-4,8,11H2,1H3
• InChIKey: VMOHZLGIVHBKFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-4-[2-(3-fluorophenyl)piperidine-1-carbonyl]pyridine
• IUPAC传统名: 2-ethyl-4-[2-(3-fluorophenyl)piperidine-1-carbonyl]pyridine
• 别名: 2-ethyl-4-{[2-(3-fluorophenyl)-1-piperidinyl]carbonyl}pyridine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.6530206
• LogD (pH = 7.4): 3.6626558
• Log P: 3.66278
• 摩尔折射率: 88.6325 cm^3
• 极化性: 33.58973 Å^3
• 极化表面积: 33.2 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: 2
• 质子供体: 0
• Log P: 2.79
• LOG S: -3.86
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 3