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

• ChemBase编号: 568136
• 分子式: C22H32F2N4O
• 平均质量: 406.5124864
• 单一同位素质量: 406.2544181
• SMILES: C(=O)(C1CN(C2CCN(Cc3cnccc3)CC2)CCC1)N1CCC(CC1)(F)F
• Canonical SMILES: O=C(N1CCC(CC1)(F)F)C1CCCN(C1)C1CCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C22H32F2N4O/c23-22(24)7-13-27(14-8-22)21(29)19-4-2-10-28(17-19)20-5-11-26(12-6-20)16-18-3-1-9-25-15-18/h1,3,9,15,19-20H,2,4-8,10-14,16-17H2
• InChIKey: HLFMBMYUMFUQTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({4-[3-(4,4-difluoropiperidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}methyl)pyridine
• IUPAC传统名: 3-({4-[3-(4,4-difluoropiperidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}methyl)pyridine
• 别名: 3-[(4,4-difluoropiperidin-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): -2.9383433
• LogD (pH = 7.4): -1.0116855
• Log P: 1.6629279
• 摩尔折射率: 109.341 cm^3
• 极化性: 42.218258 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: 1.35
• LOG S: -2.02
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 4