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

• ChemBase编号: 329123
• 分子式: C21H29N5O2
• 平均质量: 383.48726
• 单一同位素质量: 383.23212519
• SMILES: c1(nnn(c1)CCc1ccccc1)C(=O)N1CCC(CN2CCOCC2)CC1
• Canonical SMILES: O=C(c1nnn(c1)CCc1ccccc1)N1CCC(CC1)CN1CCOCC1
• InChI: InChI=1S/C21H29N5O2/c27-21(20-17-26(23-22-20)11-8-18-4-2-1-3-5-18)25-9-6-19(7-10-25)16-24-12-14-28-15-13-24/h1-5,17,19H,6-16H2
• InChIKey: MPCPZPWVZOVOEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({1-[1-(2-phenylethyl)-1H-1,2,3-triazole-4-carbonyl]piperidin-4-yl}methyl)morpholine
• IUPAC传统名: 4-({1-[1-(2-phenylethyl)-1,2,3-triazole-4-carbonyl]piperidin-4-yl}methyl)morpholine
• 别名: 4-[(1-{[1-(2-phenylethyl)-1H-1,2,3-triazol-4-yl]carbonyl}-4-piperidinyl)methyl]morpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.35381168
• LogD (pH = 7.4): 1.3905615
• Log P: 1.9861135
• 摩尔折射率: 120.5294 cm^3
• 极化性: 41.406643 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: 1.15
• LOG S: -2.61
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 6