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

• ChemBase编号: 380805
• 分子式: C19H24ClN5O2
• 平均质量: 389.87916
• 单一同位素质量: 389.16185271
• SMILES: c1(nnn(c1)Cc1c(Cl)cccc1)C(=O)N1CCC(N2CCOCC2)CC1
• Canonical SMILES: O=C(c1nnn(c1)Cc1ccccc1Cl)N1CCC(CC1)N1CCOCC1
• InChI: InChI=1S/C19H24ClN5O2/c20-17-4-2-1-3-15(17)13-25-14-18(21-22-25)19(26)24-7-5-16(6-8-24)23-9-11-27-12-10-23/h1-4,14,16H,5-13H2
• InChIKey: JRMPWEJAKPCWFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-{1-[(2-chlorophenyl)methyl]-1H-1,2,3-triazole-4-carbonyl}piperidin-4-yl)morpholine
• IUPAC传统名: 4-(1-{1-[(2-chlorophenyl)methyl]-1,2,3-triazole-4-carbonyl}piperidin-4-yl)morpholine
• 别名: 4-(1-{[1-(2-chlorobenzyl)-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): 0.06260429
• LogD (pH = 7.4): 1.5961444
• Log P: 1.8408962
• 摩尔折射率: 115.7612 cm^3
• 极化性: 39.706387 Å^3
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.82
• LOG S: -1.85
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 4