4-(1-{1-[3-(5-methylfuran-2-yl)butyl]piperidin-4-yl}-1H-1,2,3-triazole-4-carbonyl)morpholine

• ChemBase编号: 763285
• 分子式: C21H31N5O3
• 平均质量: 401.50254
• 单一同位素质量: 401.24268988
• SMILES: c1(nnn(c1)C1CCN(CC1)CCC(c1oc(cc1)C)C)C(=O)N1CCOCC1
• Canonical SMILES: CC(c1ccc(o1)C)CCN1CCC(CC1)n1nnc(c1)C(=O)N1CCOCC1
• InChI: InChI=1S/C21H31N5O3/c1-16(20-4-3-17(2)29-20)5-8-24-9-6-18(7-10-24)26-15-19(22-23-26)21(27)25-11-13-28-14-12-25/h3-4,15-16,18H,5-14H2,1-2H3
• InChIKey: MMTAGPHJYUCVBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-{1-[3-(5-methylfuran-2-yl)butyl]piperidin-4-yl}-1H-1,2,3-triazole-4-carbonyl)morpholine
• IUPAC传统名: 4-(1-{1-[3-(5-methylfuran-2-yl)butyl]piperidin-4-yl}-1,2,3-triazole-4-carbonyl)morpholine
• 别名: 4-[(1-{1-[3-(5-methyl-2-furyl)butyl]-4-piperidinyl}-1H-1,2,3-triazol-4-yl)carbonyl]morpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.6823916
• LogD (pH = 7.4): -0.027340613
• Log P: 1.4389548
• 摩尔折射率: 122.4786 cm^3
• 极化性: 41.91289 Å^3
• 极化表面积: 76.63 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: 7
• 质子供体: 0
• Log P: 1.17
• LOG S: -3.21
• 极化表面积: 76.63 Å^2
• 可自由旋转的化学键: 6