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

• ChemBase编号: 700709
• 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(cc2)c2cc(Cl)ccc2)CC1)C(=O)N1CCOCC1
• Canonical SMILES: Clc1cccc(c1)c1ccc(o1)CN1CCC(CC1)n1nnc(c1)C(=O)N1CCOCC1
• InChI: InChI=1S/C23H26ClN5O3/c24-18-3-1-2-17(14-18)22-5-4-20(32-22)15-27-8-6-19(7-9-27)29-16-21(25-26-29)23(30)28-10-12-31-13-11-28/h1-5,14,16,19H,6-13,15H2
• InChIKey: IFSTYKLGBWBDJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(1-{[5-(3-chlorophenyl)furan-2-yl]methyl}piperidin-4-yl)-1H-1,2,3-triazole-4-carbonyl]morpholine
• IUPAC传统名: 4-[1-(1-{[5-(3-chlorophenyl)furan-2-yl]methyl}piperidin-4-yl)-1,2,3-triazole-4-carbonyl]morpholine
• 别名: 4-{[1-(1-{[5-(3-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): -0.3513291
• LogD (pH = 7.4): 1.4098442
• Log P: 2.4683695
• 摩尔折射率: 133.1658 cm^3
• 极化性: 47.49129 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: 2.38
• LOG S: -4.22
• 极化表面积: 76.63 Å^2
• 可自由旋转的化学键: 5