3-[3-(3-fluoro-4-methoxybenzoyl)piperidine-1-carbonyl]-2-methoxypyridine

• ChemBase编号: 339233
• 分子式: C20H21FN2O4
• 平均质量: 372.3901432
• 单一同位素质量: 372.14853538
• SMILES: C(=O)(N1CC(C(=O)c2cc(c(cc2)OC)F)CCC1)c1c(nccc1)OC
• Canonical SMILES: COc1ccc(cc1F)C(=O)C1CCCN(C1)C(=O)c1cccnc1OC
• InChI: InChI=1S/C20H21FN2O4/c1-26-17-8-7-13(11-16(17)21)18(24)14-5-4-10-23(12-14)20(25)15-6-3-9-22-19(15)27-2/h3,6-9,11,14H,4-5,10,12H2,1-2H3
• InChIKey: YBAMHZXVVTVTQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(3-fluoro-4-methoxybenzoyl)piperidine-1-carbonyl]-2-methoxypyridine
• IUPAC传统名: 3-[3-(3-fluoro-4-methoxybenzoyl)piperidine-1-carbonyl]-2-methoxypyridine
• 别名: (3-fluoro-4-methoxyphenyl){1-[(2-methoxy-3-pyridinyl)carbonyl]-3-piperidinyl}methanone

理论计算性质

JChem

• Acid pKa: 16.34994
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.458576
• LogD (pH = 7.4): 2.4586391
• Log P: 2.4586399
• 摩尔折射率: 98.2742 cm^3
• 极化性: 36.9988 Å^3
• 极化表面积: 68.73 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.83
• LOG S: -3.77
• 极化表面积: 68.73 Å^2
• 可自由旋转的化学键: 3