1-ethyl-N-{[2-(2-methylphenoxy)pyridin-3-yl]methyl}piperidine-3-carboxamide

• ChemBase编号: 411425
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: c1(c(CNC(=O)C2CN(CCC2)CC)cccn1)Oc1c(C)cccc1
• Canonical SMILES: CCN1CCCC(C1)C(=O)NCc1cccnc1Oc1ccccc1C
• InChI: InChI=1S/C21H27N3O2/c1-3-24-13-7-10-18(15-24)20(25)23-14-17-9-6-12-22-21(17)26-19-11-5-4-8-16(19)2/h4-6,8-9,11-12,18H,3,7,10,13-15H2,1-2H3,(H,23,25)
• InChIKey: GCJBAAODDKUHCM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.269997
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.046632353
• LogD (pH = 7.4): 1.321006
• Log P: 3.3076959
• 摩尔折射率: 103.7347 cm^3
• 极化性: 40.105927 Å^3
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.66
• LOG S: -3.45
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 5