N-methyl-N-[(5-methylfuran-2-yl)methyl]-1-[3-(morpholin-4-yl)propyl]-6-oxopiperidine-3-carboxamide

• ChemBase编号: 564157
• 分子式: C20H31N3O4
• 平均质量: 377.47784
• 单一同位素质量: 377.23145649
• SMILES: C1(C(=O)N(Cc2oc(cc2)C)C)CN(C(=O)CC1)CCCN1CCOCC1
• Canonical SMILES: O=C(N(Cc1ccc(o1)C)C)C1CCC(=O)N(C1)CCCN1CCOCC1
• InChI: InChI=1S/C20H31N3O4/c1-16-4-6-18(27-16)15-21(2)20(25)17-5-7-19(24)23(14-17)9-3-8-22-10-12-26-13-11-22/h4,6,17H,3,5,7-15H2,1-2H3
• InChIKey: OCGXIQPHLHEIJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(5-methylfuran-2-yl)methyl]-1-[3-(morpholin-4-yl)propyl]-6-oxopiperidine-3-carboxamide
• IUPAC传统名: N-methyl-N-[(5-methylfuran-2-yl)methyl]-1-[3-(morpholin-4-yl)propyl]-6-oxopiperidine-3-carboxamide
• 别名: N-methyl-N-[(5-methyl-2-furyl)methyl]-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): -1.4620497
• LogD (pH = 7.4): -0.16735762
• Log P: -0.047918182
• 摩尔折射率: 103.5693 cm^3
• 极化性: 39.79013 Å^3
• 极化表面积: 66.23 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: 5
• 质子供体: 0
• Log P: 1.11
• LOG S: -0.15
• 极化表面积: 66.23 Å^2
• 可自由旋转的化学键: 7