1-acetyl-N-[2-(dimethylamino)-2-(3-methylphenyl)ethyl]piperidine-4-carboxamide

• ChemBase编号: 816753
• 分子式: C19H29N3O2
• 平均质量: 331.45246
• 单一同位素质量: 331.22597718
• SMILES: N1(C(=O)C)CCC(C(=O)NCC(c2cc(ccc2)C)N(C)C)CC1
• Canonical SMILES: CN(C(c1cccc(c1)C)CNC(=O)C1CCN(CC1)C(=O)C)C
• InChI: InChI=1S/C19H29N3O2/c1-14-6-5-7-17(12-14)18(21(3)4)13-20-19(24)16-8-10-22(11-9-16)15(2)23/h5-7,12,16,18H,8-11,13H2,1-4H3,(H,20,24)
• InChIKey: PTDWKOWNNRRNFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-acetyl-N-[2-(dimethylamino)-2-(3-methylphenyl)ethyl]piperidine-4-carboxamide
• IUPAC传统名: 1-acetyl-N-[2-(dimethylamino)-2-(3-methylphenyl)ethyl]piperidine-4-carboxamide
• 别名: 1-acetyl-N-[2-(dimethylamino)-2-(3-methylphenyl)ethyl]piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.953493
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.4884746
• LogD (pH = 7.4): 0.28363478
• Log P: 1.223214
• 摩尔折射率: 96.7032 cm^3
• 极化性: 37.401794 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: 1.55
• LOG S: -2.94
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5