2-(2,5-dimethylphenyl)-N-(1-methylpiperidin-4-yl)-N-(pyridin-3-ylmethyl)acetamide

• ChemBase编号: 376106
• 分子式: C22H29N3O
• 平均质量: 351.48516
• 单一同位素质量: 351.23106256
• SMILES: C(=O)(N(C1CCN(CC1)C)Cc1cnccc1)Cc1c(ccc(c1)C)C
• Canonical SMILES: CN1CCC(CC1)N(C(=O)Cc1cc(C)ccc1C)Cc1cccnc1
• InChI: InChI=1S/C22H29N3O/c1-17-6-7-18(2)20(13-17)14-22(26)25(16-19-5-4-10-23-15-19)21-8-11-24(3)12-9-21/h4-7,10,13,15,21H,8-9,11-12,14,16H2,1-3H3
• InChIKey: DFEFSRAJAGBFFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,5-dimethylphenyl)-N-(1-methylpiperidin-4-yl)-N-(pyridin-3-ylmethyl)acetamide
• IUPAC传统名: 2-(2,5-dimethylphenyl)-N-(1-methylpiperidin-4-yl)-N-(pyridin-3-ylmethyl)acetamide
• 别名: 2-(2,5-dimethylphenyl)-N-(1-methyl-4-piperidinyl)-N-(3-pyridinylmethyl)acetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.08384038
• LogD (pH = 7.4): 1.7387307
• Log P: 2.8118532
• 摩尔折射率: 106.9704 cm^3
• 极化性: 41.148197 Å^3
• 极化表面积: 36.44 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: 0
• Log P: 2.79
• LOG S: -2.85
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 5