N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}-3-methylpiperidine-3-carboxamide

• ChemBase编号: 731736
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: c1(Oc2c(cccc2C)C)c(CNC(=O)C2(CNCCC2)C)cccn1
• Canonical SMILES: O=C(C1(C)CCCNC1)NCc1cccnc1Oc1c(C)cccc1C
• InChI: InChI=1S/C21H27N3O2/c1-15-7-4-8-16(2)18(15)26-19-17(9-5-12-23-19)13-24-20(25)21(3)10-6-11-22-14-21/h4-5,7-9,12,22H,6,10-11,13-14H2,1-3H3,(H,24,25)
• InChIKey: NEUJTPPTQPTPPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}-3-methylpiperidine-3-carboxamide
• IUPAC传统名: N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}-3-methylpiperidine-3-carboxamide
• 别名: N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}-3-methylpiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.246252
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.43508166
• LogD (pH = 7.4): 1.3302091
• Log P: 3.6372755
• 摩尔折射率: 103.2336 cm^3
• 极化性: 40.02893 Å^3
• 极化表面积: 63.25 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: 2
• Log P: 2.62
• LOG S: -4.01
• 极化表面积: 63.25 Å^2
• 可自由旋转的化学键: 5