1-(1-methylpiperidin-4-yl)-N-(prop-2-en-1-yl)piperidine-3-carboxamide

• ChemBase编号: 419449
• 分子式: C15H27N3O
• 平均质量: 265.39438
• 单一同位素质量: 265.2154125
• SMILES: N1(CC(C(=O)NCC=C)CCC1)C1CCN(CC1)C
• Canonical SMILES: C=CCNC(=O)C1CCCN(C1)C1CCN(CC1)C
• InChI: InChI=1S/C15H27N3O/c1-3-8-16-15(19)13-5-4-9-18(12-13)14-6-10-17(2)11-7-14/h3,13-14H,1,4-12H2,2H3,(H,16,19)
• InChIKey: YSRLRCCCLCXHON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-methylpiperidin-4-yl)-N-(prop-2-en-1-yl)piperidine-3-carboxamide
• IUPAC传统名: 1-(1-methylpiperidin-4-yl)-N-(prop-2-en-1-yl)piperidine-3-carboxamide
• 别名: N-allyl-1'-methyl-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 16.073269
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -4.535245
• LogD (pH = 7.4): -2.39015
• Log P: 0.593977
• 摩尔折射率: 79.5487 cm^3
• 极化性: 30.923046 Å^3
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.85
• LOG S: -0.77
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 4