1-[3-(morpholin-4-yl)propyl]-6-oxo-N-(prop-2-en-1-yl)-N-(prop-2-yn-1-yl)piperidine-3-carboxamide

• ChemBase编号: 488714
• 分子式: C19H29N3O3
• 平均质量: 347.45186
• 单一同位素质量: 347.2208918
• SMILES: C1(C(=O)N(CC#C)CC=C)CN(C(=O)CC1)CCCN1CCOCC1
• Canonical SMILES: C=CCN(C(=O)C1CCC(=O)N(C1)CCCN1CCOCC1)CC#C
• InChI: InChI=1S/C19H29N3O3/c1-3-8-21(9-4-2)19(24)17-6-7-18(23)22(16-17)11-5-10-20-12-14-25-15-13-20/h1,4,17H,2,5-16H2
• InChIKey: SMKSIQRXJRNFOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(morpholin-4-yl)propyl]-6-oxo-N-(prop-2-en-1-yl)-N-(prop-2-yn-1-yl)piperidine-3-carboxamide
• IUPAC传统名: 1-[3-(morpholin-4-yl)propyl]-6-oxo-N-(prop-2-en-1-yl)-N-(prop-2-yn-1-yl)piperidine-3-carboxamide
• 别名: N-allyl-1-[3-(4-morpholinyl)propyl]-6-oxo-N-2-propyn-1-yl-3-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.4869978
• LogD (pH = 7.4): -0.19230583
• Log P: -0.072866395
• 摩尔折射率: 98.159 cm^3
• 极化性: 37.573032 Å^3
• 极化表面积: 53.09 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: 4
• 质子供体: 0
• Log P: 1.09
• LOG S: -0.08
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 9