3-(2-{[3-(5-fluoro-2-methoxybenzoyl)piperidin-1-yl]methyl}-1H-pyrrol-1-yl)pyridine

• ChemBase编号: 506887
• 分子式: C23H24FN3O2
• 平均质量: 393.4539632
• 单一同位素质量: 393.18525524
• SMILES: n1(c(CN2CC(C(=O)c3c(ccc(c3)F)OC)CCC2)ccc1)c1cnccc1
• Canonical SMILES: COc1ccc(cc1C(=O)C1CCCN(C1)Cc1cccn1c1cccnc1)F
• InChI: InChI=1S/C23H24FN3O2/c1-29-22-9-8-18(24)13-21(22)23(28)17-5-3-11-26(15-17)16-20-7-4-12-27(20)19-6-2-10-25-14-19/h2,4,6-10,12-14,17H,3,5,11,15-16H2,1H3
• InChIKey: STOBCKHXIPHZIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-{[3-(5-fluoro-2-methoxybenzoyl)piperidin-1-yl]methyl}-1H-pyrrol-1-yl)pyridine
• IUPAC传统名: 3-(2-{[3-(5-fluoro-2-methoxybenzoyl)piperidin-1-yl]methyl}pyrrol-1-yl)pyridine
• 别名: (5-fluoro-2-methoxyphenyl)(1-{[1-(3-pyridinyl)-1H-pyrrol-2-yl]methyl}-3-piperidinyl)methanone

理论计算性质

JChem

• Acid pKa: 15.762813
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4145974
• LogD (pH = 7.4): 3.1745796
• Log P: 3.5467777
• 摩尔折射率: 120.7983 cm^3
• 极化性: 42.91271 Å^3
• 极化表面积: 47.36 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: 5
• 质子供体: 0
• Log P: 4.28
• LOG S: -3.74
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 5