4-(4-methylphenoxy)-N-(prop-2-en-1-yl)-N-(prop-2-yn-1-yl)piperidine-4-carboxamide

• ChemBase编号: 849452
• 分子式: C19H24N2O2
• 平均质量: 312.40606
• 单一同位素质量: 312.18377802
• SMILES: C1(C(=O)N(CC#C)CC=C)(Oc2ccc(cc2)C)CCNCC1
• Canonical SMILES: C=CCN(C(=O)C1(CCNCC1)Oc1ccc(cc1)C)CC#C
• InChI: InChI=1S/C19H24N2O2/c1-4-14-21(15-5-2)18(22)19(10-12-20-13-11-19)23-17-8-6-16(3)7-9-17/h1,5-9,20H,2,10-15H2,3H3
• InChIKey: WHGKUTVXFJQQIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-methylphenoxy)-N-(prop-2-en-1-yl)-N-(prop-2-yn-1-yl)piperidine-4-carboxamide
• IUPAC传统名: 4-(4-methylphenoxy)-N-(prop-2-en-1-yl)-N-(prop-2-yn-1-yl)piperidine-4-carboxamide
• 别名: N-allyl-4-(4-methylphenoxy)-N-prop-2-yn-1-ylpiperidine-4-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.90853155
• LogD (pH = 7.4): 0.10224145
• Log P: 2.278627
• 摩尔折射率: 92.2017 cm^3
• 极化性: 35.53828 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.64
• LOG S: -3.73
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 7