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

• ChemBase编号: 319742
• 分子式: C19H24ClN5OS
• 平均质量: 405.94476
• 单一同位素质量: 405.13900909
• SMILES: c1(nnn(c1)Cc1ccc(Cl)cc1)C(=O)N1CCC(N2CCSCC2)CC1
• Canonical SMILES: O=C(c1nnn(c1)Cc1ccc(cc1)Cl)N1CCC(CC1)N1CCSCC1
• InChI: InChI=1S/C19H24ClN5OS/c20-16-3-1-15(2-4-16)13-25-14-18(21-22-25)19(26)24-7-5-17(6-8-24)23-9-11-27-12-10-23/h1-4,14,17H,5-13H2
• InChIKey: NZQPAMUMTOWJMH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.43858892
• LogD (pH = 7.4): 1.3158855
• Log P: 2.4205554
• 摩尔折射率: 122.0468 cm^3
• 极化性: 42.048317 Å^3
• 极化表面积: 54.26 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: 5
• 质子供体: 0
• Log P: 1.55
• LOG S: -3.71
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 4