2-{1-[2-(dimethylamino)-2-(2-methylphenyl)acetyl]piperidin-4-yl}-N-methylacetamide

• ChemBase编号: 829893
• 分子式: C19H29N3O2
• 平均质量: 331.45246
• 单一同位素质量: 331.22597718
• SMILES: C(=O)(N1CCC(CC(=O)NC)CC1)C(c1c(C)cccc1)N(C)C
• Canonical SMILES: CNC(=O)CC1CCN(CC1)C(=O)C(c1ccccc1C)N(C)C
• InChI: InChI=1S/C19H29N3O2/c1-14-7-5-6-8-16(14)18(21(3)4)19(24)22-11-9-15(10-12-22)13-17(23)20-2/h5-8,15,18H,9-13H2,1-4H3,(H,20,23)
• InChIKey: KXVUEWQXLBXUJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[2-(dimethylamino)-2-(2-methylphenyl)acetyl]piperidin-4-yl}-N-methylacetamide
• IUPAC传统名: 2-{1-[2-(dimethylamino)-2-(2-methylphenyl)acetyl]piperidin-4-yl}-N-methylacetamide
• 别名: 2-{1-[(dimethylamino)(2-methylphenyl)acetyl]-4-piperidinyl}-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 15.620455
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.506574
• LogD (pH = 7.4): 1.1099225
• Log P: 1.4368587
• 摩尔折射率: 96.7633 cm^3
• 极化性: 37.400993 Å^3
• 极化表面积: 52.65 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: 1.72
• LOG S: -3.09
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5