N-[2-(morpholin-4-yl)ethyl]-5-[1-(piperidin-1-yl)ethyl]furan-2-carboxamide

• ChemBase编号: 853716
• 分子式: C18H29N3O3
• 平均质量: 335.44116
• 单一同位素质量: 335.2208918
• SMILES: c1(oc(C(=O)NCCN2CCOCC2)cc1)C(N1CCCCC1)C
• Canonical SMILES: CC(c1ccc(o1)C(=O)NCCN1CCOCC1)N1CCCCC1
• InChI: InChI=1S/C18H29N3O3/c1-15(21-8-3-2-4-9-21)16-5-6-17(24-16)18(22)19-7-10-20-11-13-23-14-12-20/h5-6,15H,2-4,7-14H2,1H3,(H,19,22)
• InChIKey: LUEREEYBTNVRGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(morpholin-4-yl)ethyl]-5-[1-(piperidin-1-yl)ethyl]furan-2-carboxamide
• IUPAC传统名: N-[2-(morpholin-4-yl)ethyl]-5-[1-(piperidin-1-yl)ethyl]furan-2-carboxamide
• 别名: N-(2-morpholin-4-ylethyl)-5-(1-piperidin-1-ylethyl)-2-furamide

理论计算性质

JChem

• Acid pKa: 13.889301
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.8685127
• LogD (pH = 7.4): 0.29498023
• Log P: 1.036292
• 摩尔折射率: 94.4986 cm^3
• 极化性: 36.267395 Å^3
• 极化表面积: 57.95 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: 5
• 质子供体: 1
• Log P: 1.77
• LOG S: -3.16
• 极化表面积: 57.95 Å^2
• 可自由旋转的化学键: 6