4-[1-(1-{[5-(2-chlorophenyl)furan-2-yl]methyl}piperidin-4-yl)-1H-1,2,3-triazole-4-carbonyl]morpholine

• ChemBase编号: 509496
• 分子式: C23H26ClN5O3
• 平均质量: 455.93724
• 单一同位素质量: 455.1724174
• SMILES: c1(nnn(c1)C1CCN(Cc2oc(c3c(Cl)cccc3)cc2)CC1)C(=O)N1CCOCC1
• Canonical SMILES: O=C(c1nnn(c1)C1CCN(CC1)Cc1ccc(o1)c1ccccc1Cl)N1CCOCC1
• InChI: InChI=1S/C23H26ClN5O3/c24-20-4-2-1-3-19(20)22-6-5-18(32-22)15-27-9-7-17(8-10-27)29-16-21(25-26-29)23(30)28-11-13-31-14-12-28/h1-6,16-17H,7-15H2
• InChIKey: ZBGNIPRACYTWTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(1-{[5-(2-chlorophenyl)furan-2-yl]methyl}piperidin-4-yl)-1H-1,2,3-triazole-4-carbonyl]morpholine
• IUPAC传统名: 4-[1-(1-{[5-(2-chlorophenyl)furan-2-yl]methyl}piperidin-4-yl)-1,2,3-triazole-4-carbonyl]morpholine
• 别名: 4-{[1-(1-{[5-(2-chlorophenyl)-2-furyl]methyl}-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): -0.3286321
• LogD (pH = 7.4): 1.4357003
• Log P: 2.4683695
• 摩尔折射率: 133.1658 cm^3
• 极化性: 47.505013 Å^3
• 极化表面积: 76.63 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: 7
• 质子供体: 0
• Log P: 2.13
• LOG S: -3.7
• 极化表面积: 76.63 Å^2
• 可自由旋转的化学键: 5