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

• ChemBase编号: 641155
• 分子式: C21H29N5O2
• 平均质量: 383.48726
• 单一同位素质量: 383.23212519
• SMILES: c1(nnn(c1)C1CCN(CC1)Cc1ccc(cc1)CC)C(=O)N1CCOCC1
• Canonical SMILES: CCc1ccc(cc1)CN1CCC(CC1)n1nnc(c1)C(=O)N1CCOCC1
• InChI: InChI=1S/C21H29N5O2/c1-2-17-3-5-18(6-4-17)15-24-9-7-19(8-10-24)26-16-20(22-23-26)21(27)25-11-13-28-14-12-25/h3-6,16,19H,2,7-15H2,1H3
• InChIKey: KGKNCXDHIYTHOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-{1-[(4-ethylphenyl)methyl]piperidin-4-yl}-1H-1,2,3-triazole-4-carbonyl)morpholine
• IUPAC传统名: 4-(1-{1-[(4-ethylphenyl)methyl]piperidin-4-yl}-1,2,3-triazole-4-carbonyl)morpholine
• 别名: 4-({1-[1-(4-ethylbenzyl)-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): -0.78699434
• LogD (pH = 7.4): 0.9350627
• Log P: 2.1948416
• 摩尔折射率: 120.5986 cm^3
• 极化性: 41.403194 Å^3
• 极化表面积: 63.49 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: 6
• 质子供体: 0
• Log P: 1.42
• LOG S: -2.74
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 4