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

• ChemBase编号: 731410
• 分子式: C26H31N5O2
• 平均质量: 445.55664
• 单一同位素质量: 445.24777526
• SMILES: c1(nnn(c1)C1CCN(CC(c2ccccc2)c2ccccc2)CC1)C(=O)N1CCOCC1
• Canonical SMILES: O=C(c1nnn(c1)C1CCN(CC1)CC(c1ccccc1)c1ccccc1)N1CCOCC1
• InChI: InChI=1S/C26H31N5O2/c32-26(30-15-17-33-18-16-30)25-20-31(28-27-25)23-11-13-29(14-12-23)19-24(21-7-3-1-4-8-21)22-9-5-2-6-10-22/h1-10,20,23-24H,11-19H2
• InChIKey: FVCWPLCEZPBQRQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[1-(2,2-diphenylethyl)piperidin-4-yl]-1H-1,2,3-triazole-4-carbonyl}morpholine
• IUPAC传统名: 4-{1-[1-(2,2-diphenylethyl)piperidin-4-yl]-1,2,3-triazole-4-carbonyl}morpholine
• 别名: 4-({1-[1-(2,2-diphenylethyl)-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): -0.3802413
• LogD (pH = 7.4): 0.83940065
• Log P: 3.0242896
• 摩尔折射率: 140.278 cm^3
• 极化性: 49.149002 Å^3
• 极化表面积: 63.49 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: 6
• 质子供体: 0
• Log P: 3.64
• LOG S: -3.89
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 6