4-[1-(1-{[3-(4-chlorophenoxy)phenyl]methyl}piperidin-4-yl)-1H-1,2,3-triazole-4-carbonyl]morpholine

• ChemBase编号: 599891
• 分子式: C25H28ClN5O3
• 平均质量: 481.97452
• 单一同位素质量: 481.18806746
• SMILES: c1(nnn(c1)C1CCN(Cc2cc(Oc3ccc(Cl)cc3)ccc2)CC1)C(=O)N1CCOCC1
• Canonical SMILES: Clc1ccc(cc1)Oc1cccc(c1)CN1CCC(CC1)n1nnc(c1)C(=O)N1CCOCC1
• InChI: InChI=1S/C25H28ClN5O3/c26-20-4-6-22(7-5-20)34-23-3-1-2-19(16-23)17-29-10-8-21(9-11-29)31-18-24(27-28-31)25(32)30-12-14-33-15-13-30/h1-7,16,18,21H,8-15,17H2
• InChIKey: UQNVFMKATCVYTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(1-{[3-(4-chlorophenoxy)phenyl]methyl}piperidin-4-yl)-1H-1,2,3-triazole-4-carbonyl]morpholine
• IUPAC传统名: 4-[1-(1-{[3-(4-chlorophenoxy)phenyl]methyl}piperidin-4-yl)-1,2,3-triazole-4-carbonyl]morpholine
• 别名: 4-[(1-{1-[3-(4-chlorophenoxy)benzyl]-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): 0.7091681
• LogD (pH = 7.4): 2.4832914
• Log P: 3.3411834
• 摩尔折射率: 142.002 cm^3
• 极化性: 50.003635 Å^3
• 极化表面积: 72.72 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: 3.34
• LOG S: -4.14
• 极化表面积: 72.72 Å^2
• 可自由旋转的化学键: 6