N-{[2-(2-fluorophenoxy)pyridin-3-yl]methyl}-1-methylpiperidine-2-carboxamide

• ChemBase编号: 832871
• 分子式: C19H22FN3O2
• 平均质量: 343.3952832
• 单一同位素质量: 343.16960518
• SMILES: c1(c(CNC(=O)C2N(C)CCCC2)cccn1)Oc1c(F)cccc1
• Canonical SMILES: CN1CCCCC1C(=O)NCc1cccnc1Oc1ccccc1F
• InChI: InChI=1S/C19H22FN3O2/c1-23-12-5-4-9-16(23)18(24)22-13-14-7-6-11-21-19(14)25-17-10-3-2-8-15(17)20/h2-3,6-8,10-11,16H,4-5,9,12-13H2,1H3,(H,22,24)
• InChIKey: IKPVPPQXTJCFFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(2-fluorophenoxy)pyridin-3-yl]methyl}-1-methylpiperidine-2-carboxamide
• IUPAC传统名: N-{[2-(2-fluorophenoxy)pyridin-3-yl]methyl}-1-methylpiperidine-2-carboxamide
• 别名: N-{[2-(2-fluorophenoxy)-3-pyridinyl]methyl}-1-methyl-2-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.191851
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.8891763
• LogD (pH = 7.4): 2.5310545
• Log P: 2.891456
• 摩尔折射率: 93.9053 cm^3
• 极化性: 36.1579 Å^3
• 极化表面积: 54.46 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: 1
• Log P: 2.98
• LOG S: -3.19
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 5