1-(1-cyclopropanecarbonylpiperidin-4-yl)-N,N-bis(prop-2-en-1-yl)piperidine-3-carboxamide

• ChemBase编号: 457852
• 分子式: C21H33N3O2
• 平均质量: 359.50562
• 单一同位素质量: 359.25727731
• SMILES: C1(C(=O)N(CC=C)CC=C)CN(C2CCN(C(=O)C3CC3)CC2)CCC1
• Canonical SMILES: C=CCN(C(=O)C1CCCN(C1)C1CCN(CC1)C(=O)C1CC1)CC=C
• InChI: InChI=1S/C21H33N3O2/c1-3-11-22(12-4-2)21(26)18-6-5-13-24(16-18)19-9-14-23(15-10-19)20(25)17-7-8-17/h3-4,17-19H,1-2,5-16H2
• InChIKey: IFAUPJBNCQBDFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-cyclopropanecarbonylpiperidin-4-yl)-N,N-bis(prop-2-en-1-yl)piperidine-3-carboxamide
• IUPAC传统名: 1-(1-cyclopropanecarbonylpiperidin-4-yl)-N,N-bis(prop-2-en-1-yl)piperidine-3-carboxamide
• 别名: N,N-diallyl-1'-(cyclopropylcarbonyl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.8398751
• LogD (pH = 7.4): -0.5880145
• Log P: 1.5555934
• 摩尔折射率: 105.2785 cm^3
• 极化性: 40.680706 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.83
• LOG S: -1.62
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 7