1-[2-(dimethylamino)ethyl]-6-oxo-N,N-bis(prop-2-en-1-yl)piperidine-3-carboxamide

• ChemBase编号: 346692
• 分子式: C16H27N3O2
• 平均质量: 293.40448
• 单一同位素质量: 293.21032712
• SMILES: N1(C(=O)CCC(C(=O)N(CC=C)CC=C)C1)CCN(C)C
• Canonical SMILES: C=CCN(C(=O)C1CCC(=O)N(C1)CCN(C)C)CC=C
• InChI: InChI=1S/C16H27N3O2/c1-5-9-18(10-6-2)16(21)14-7-8-15(20)19(13-14)12-11-17(3)4/h5-6,14H,1-2,7-13H2,3-4H3
• InChIKey: BPCACBSJZAHIDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(dimethylamino)ethyl]-6-oxo-N,N-bis(prop-2-en-1-yl)piperidine-3-carboxamide
• IUPAC传统名: 1-[2-(dimethylamino)ethyl]-6-oxo-N,N-bis(prop-2-en-1-yl)piperidine-3-carboxamide
• 别名: N,N-diallyl-1-[2-(dimethylamino)ethyl]-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.2658358
• LogD (pH = 7.4): -0.5105207
• Log P: 0.5888411
• 摩尔折射率: 85.8016 cm^3
• 极化性: 32.929546 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.5
• LOG S: 0.71
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 7