2-(2-{[3-(3-fluoro-4-methoxybenzoyl)piperidin-1-yl]methyl}-1H-pyrrol-1-yl)pyridine

• ChemBase编号: 400068
• 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)c3cc(c(cc3)OC)F)CCC2)ccc1)c1ncccc1
• Canonical SMILES: COc1ccc(cc1F)C(=O)C1CCCN(C1)Cc1cccn1c1ccccn1
• InChI: InChI=1S/C23H24FN3O2/c1-29-21-10-9-17(14-20(21)24)23(28)18-6-4-12-26(15-18)16-19-7-5-13-27(19)22-8-2-3-11-25-22/h2-3,5,7-11,13-14,18H,4,6,12,15-16H2,1H3
• InChIKey: CNRNADPASCPVCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{[3-(3-fluoro-4-methoxybenzoyl)piperidin-1-yl]methyl}-1H-pyrrol-1-yl)pyridine
• IUPAC传统名: 2-(2-{[3-(3-fluoro-4-methoxybenzoyl)piperidin-1-yl]methyl}pyrrol-1-yl)pyridine
• 别名: (3-fluoro-4-methoxyphenyl)(1-{[1-(2-pyridinyl)-1H-pyrrol-2-yl]methyl}-3-piperidinyl)methanone

理论计算性质

JChem

• Acid pKa: 16.453854
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9309212
• LogD (pH = 7.4): 3.6466577
• Log P: 4.1412354
• 摩尔折射率: 121.1118 cm^3
• 极化性: 42.24046 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: 4.08
• LOG S: -3.83
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 5