3-({4-[3-(4-fluoropiperidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}methyl)pyridine

• ChemBase编号: 792535
• 分子式: C22H33FN4O
• 平均质量: 388.5220232
• 单一同位素质量: 388.26383992
• SMILES: C(=O)(C1CN(C2CCN(Cc3cnccc3)CC2)CCC1)N1CCC(CC1)F
• Canonical SMILES: FC1CCN(CC1)C(=O)C1CCCN(C1)C1CCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C22H33FN4O/c23-20-5-13-26(14-6-20)22(28)19-4-2-10-27(17-19)21-7-11-25(12-8-21)16-18-3-1-9-24-15-18/h1,3,9,15,19-21H,2,4-8,10-14,16-17H2
• InChIKey: UWTWNVHYWJUGAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({4-[3-(4-fluoropiperidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}methyl)pyridine
• IUPAC传统名: 3-({4-[3-(4-fluoropiperidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}methyl)pyridine
• 别名: 3-[(4-fluoropiperidin-1-yl)carbonyl]-1'-(pyridin-3-ylmethyl)-1,4'-bipiperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.798916
• LogD (pH = 7.4): -1.8722581
• Log P: 0.8023553
• 摩尔折射率: 109.7706 cm^3
• 极化性: 42.490852 Å^3
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.5
• LOG S: -2.01
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 4