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

• ChemBase编号: 780946
• 分子式: C19H31N3O3
• 平均质量: 349.46774
• 单一同位素质量: 349.23654187
• 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/C19H31N3O3/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/h3-4,17H,1-2,5-16H2
• InChIKey: DJVYSZWRBPLPKS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.98383206
• LogD (pH = 7.4): 0.31086093
• Log P: 0.43030038
• 摩尔折射率: 99.7415 cm^3
• 极化性: 38.422817 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.26
• LOG S: 0.63
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 9