3-methyl-N-{2-[4-(1-methylpiperidin-4-yl)morpholin-2-yl]ethyl}furan-2-carboxamide

• ChemBase编号: 706745
• 分子式: C18H29N3O3
• 平均质量: 335.44116
• 单一同位素质量: 335.2208918
• SMILES: c1(C(=O)NCCC2CN(C3CCN(CC3)C)CCO2)c(cco1)C
• Canonical SMILES: CN1CCC(CC1)N1CCOC(C1)CCNC(=O)c1occc1C
• InChI: InChI=1S/C18H29N3O3/c1-14-6-11-24-17(14)18(22)19-7-3-16-13-21(10-12-23-16)15-4-8-20(2)9-5-15/h6,11,15-16H,3-5,7-10,12-13H2,1-2H3,(H,19,22)
• InChIKey: XKUXAGSNQCSVJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-N-{2-[4-(1-methylpiperidin-4-yl)morpholin-2-yl]ethyl}furan-2-carboxamide
• IUPAC传统名: 3-methyl-N-{2-[4-(1-methylpiperidin-4-yl)morpholin-2-yl]ethyl}furan-2-carboxamide
• 别名: 3-methyl-N-{2-[4-(1-methylpiperidin-4-yl)morpholin-2-yl]ethyl}-2-furamide

理论计算性质

JChem

• Acid pKa: 14.559567
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.5048752
• LogD (pH = 7.4): -1.1946068
• Log P: 0.5679072
• 摩尔折射率: 94.5455 cm^3
• 极化性: 36.194828 Å^3
• 极化表面积: 57.95 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.05
• LOG S: -2.54
• 极化表面积: 57.95 Å^2
• 可自由旋转的化学键: 5