N-[(2,5-dimethylphenyl)(pyridin-3-yl)methyl]-1-ethylpiperidine-4-carboxamide

• ChemBase编号: 652066
• 分子式: C22H29N3O
• 平均质量: 351.48516
• 单一同位素质量: 351.23106256
• SMILES: N(C(c1c(ccc(c1)C)C)c1cnccc1)C(=O)C1CCN(CC1)CC
• Canonical SMILES: CCN1CCC(CC1)C(=O)NC(c1cc(C)ccc1C)c1cccnc1
• InChI: InChI=1S/C22H29N3O/c1-4-25-12-9-18(10-13-25)22(26)24-21(19-6-5-11-23-15-19)20-14-16(2)7-8-17(20)3/h5-8,11,14-15,18,21H,4,9-10,12-13H2,1-3H3,(H,24,26)
• InChIKey: YLWWXRAYLSZQOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,5-dimethylphenyl)(pyridin-3-yl)methyl]-1-ethylpiperidine-4-carboxamide
• IUPAC传统名: N-[(2,5-dimethylphenyl)(pyridin-3-yl)methyl]-1-ethylpiperidine-4-carboxamide
• 别名: N-[(2,5-dimethylphenyl)(pyridin-3-yl)methyl]-1-ethylpiperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.392581
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.0066912514
• LogD (pH = 7.4): 1.5668892
• Log P: 3.354705
• 摩尔折射率: 106.6584 cm^3
• 极化性: 41.145103 Å^3
• 极化表面积: 45.23 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: 3
• 质子供体: 1
• Log P: 3.04
• LOG S: -3.06
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 5