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

• ChemBase编号: 382181
• 分子式: C22H21F2N3O
• 平均质量: 381.4184464
• 单一同位素质量: 381.16526875
• SMILES: n1(c(CN2CC(C(=O)c3c(ccc(c3)F)F)CCC2)ccc1)c1ncccc1
• Canonical SMILES: Fc1ccc(c(c1)C(=O)C1CCCN(C1)Cc1cccn1c1ccccn1)F
• InChI: InChI=1S/C22H21F2N3O/c23-17-8-9-20(24)19(13-17)22(28)16-5-3-11-26(14-16)15-18-6-4-12-27(18)21-7-1-2-10-25-21/h1-2,4,6-10,12-13,16H,3,5,11,14-15H2
• InChIKey: QZHJZSRLDNFYRC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.429104
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.6833203
• LogD (pH = 7.4): 4.206943
• Log P: 4.4416084
• 摩尔折射率: 114.865 cm^3
• 极化性: 39.39411 Å^3
• 极化表面积: 38.13 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: 4
• 质子供体: 0
• Log P: 3.81
• LOG S: -4.33
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 5