2-({4-[3-(5-fluoro-2-methoxybenzoyl)piperidin-1-yl]piperidin-1-yl}methyl)pyridine

• ChemBase编号: 654410
• 分子式: C24H30FN3O2
• 平均质量: 411.5123032
• 单一同位素质量: 411.23220544
• SMILES: c1(C(=O)C2CN(C3CCN(CC3)Cc3ncccc3)CCC2)c(ccc(c1)F)OC
• Canonical SMILES: COc1ccc(cc1C(=O)C1CCCN(C1)C1CCN(CC1)Cc1ccccn1)F
• InChI: InChI=1S/C24H30FN3O2/c1-30-23-8-7-19(25)15-22(23)24(29)18-5-4-12-28(16-18)21-9-13-27(14-10-21)17-20-6-2-3-11-26-20/h2-3,6-8,11,15,18,21H,4-5,9-10,12-14,16-17H2,1H3
• InChIKey: XEAOYOOEWMDBDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({4-[3-(5-fluoro-2-methoxybenzoyl)piperidin-1-yl]piperidin-1-yl}methyl)pyridine
• IUPAC传统名: 2-({4-[3-(5-fluoro-2-methoxybenzoyl)piperidin-1-yl]piperidin-1-yl}methyl)pyridine
• 别名: (5-fluoro-2-methoxyphenyl)[1'-(2-pyridinylmethyl)-1,4'-bipiperidin-3-yl]methanone

理论计算性质

JChem

• Acid pKa: 15.764237
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.38835633
• LogD (pH = 7.4): 1.5028082
• Log P: 2.773536
• 摩尔折射率: 116.0973 cm^3
• 极化性: 44.937515 Å^3
• 极化表面积: 45.67 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: 2.93
• LOG S: -2.67
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 5