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

• ChemBase编号: 599315
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: c1(nnn(c1)CCc1ccccc1)C(=O)N1CCC(N2CCOCC2)CC1
• Canonical SMILES: O=C(c1nnn(c1)CCc1ccccc1)N1CCC(CC1)N1CCOCC1
• InChI: InChI=1S/C20H27N5O2/c26-20(24-9-7-18(8-10-24)23-12-14-27-15-13-23)19-16-25(22-21-19)11-6-17-4-2-1-3-5-17/h1-5,16,18H,6-15H2
• InChIKey: FNRURYALCLMWNN-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}morpholine
• IUPAC传统名: 4-{1-[1-(2-phenylethyl)-1,2,3-triazole-4-carbonyl]piperidin-4-yl}morpholine
• 别名: 4-(1-{[1-(2-phenylethyl)-1H-1,2,3-triazol-4-yl]carbonyl}-4-piperidinyl)morpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.2531238
• LogD (pH = 7.4): 1.2806071
• Log P: 1.5255128
• 摩尔折射率: 115.7114 cm^3
• 极化性: 39.56821 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: 0.44
• LOG S: -2.21
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 5