3,5-difluoro-2-[4-(pyridin-3-ylmethoxy)piperidine-1-carbonyl]pyridine

• ChemBase编号: 562622
• 分子式: C17H17F2N3O2
• 平均质量: 333.3325864
• 单一同位素质量: 333.12888324
• SMILES: c1(C(=O)N2CCC(CC2)OCc2cnccc2)ncc(cc1F)F
• Canonical SMILES: Fc1cnc(c(c1)F)C(=O)N1CCC(CC1)OCc1cccnc1
• InChI: InChI=1S/C17H17F2N3O2/c18-13-8-15(19)16(21-10-13)17(23)22-6-3-14(4-7-22)24-11-12-2-1-5-20-9-12/h1-2,5,8-10,14H,3-4,6-7,11H2
• InChIKey: CIWRLIWAKRUPQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-difluoro-2-[4-(pyridin-3-ylmethoxy)piperidine-1-carbonyl]pyridine
• IUPAC传统名: 3,5-difluoro-2-[4-(pyridin-3-ylmethoxy)piperidine-1-carbonyl]pyridine
• 别名: 3,5-difluoro-2-{[4-(3-pyridinylmethoxy)-1-piperidinyl]carbonyl}pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1326576
• LogD (pH = 7.4): 1.1919814
• Log P: 1.1928068
• 摩尔折射率: 83.7649 cm^3
• 极化性: 31.424137 Å^3
• 极化表面积: 55.32 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: 0.16
• LOG S: -1.78
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 4