2-(1-ethylpiperidin-4-yl)-N-[(2-methylphenyl)(pyridin-4-yl)methyl]acetamide

• ChemBase编号: 362364
• 分子式: C22H29N3O
• 平均质量: 351.48516
• 单一同位素质量: 351.23106256
• SMILES: C(NC(=O)CC1CCN(CC1)CC)(c1c(C)cccc1)c1ccncc1
• Canonical SMILES: CCN1CCC(CC1)CC(=O)NC(c1ccccc1C)c1ccncc1
• InChI: InChI=1S/C22H29N3O/c1-3-25-14-10-18(11-15-25)16-21(26)24-22(19-8-12-23-13-9-19)20-7-5-4-6-17(20)2/h4-9,12-13,18,22H,3,10-11,14-16H2,1-2H3,(H,24,26)
• InChIKey: ZILZKJYOQVSWJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-ethylpiperidin-4-yl)-N-[(2-methylphenyl)(pyridin-4-yl)methyl]acetamide
• IUPAC传统名: 2-(1-ethylpiperidin-4-yl)-N-[(2-methylphenyl)(pyridin-4-yl)methyl]acetamide
• 别名: 2-(1-ethyl-4-piperidinyl)-N-[(2-methylphenyl)(4-pyridinyl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.495756
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.30080378
• LogD (pH = 7.4): 1.374171
• Log P: 3.0298853
• 摩尔折射率: 106.1923 cm^3
• 极化性: 41.224403 Å^3
• 极化表面积: 45.23 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: 3
• 质子供体: 1
• Log P: 2.85
• LOG S: -2.9
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 6