4-{1-[4-(2-methyl-2H-1,2,3,4-tetrazol-5-yl)benzoyl]piperidin-4-yl}thiomorpholine

• ChemBase编号: 677778
• 分子式: C18H24N6OS
• 平均质量: 372.48776
• 单一同位素质量: 372.17323042
• SMILES: n1c(nnn1C)c1ccc(C(=O)N2CCC(N3CCSCC3)CC2)cc1
• Canonical SMILES: Cn1nnc(n1)c1ccc(cc1)C(=O)N1CCC(CC1)N1CCSCC1
• InChI: InChI=1S/C18H24N6OS/c1-22-20-17(19-21-22)14-2-4-15(5-3-14)18(25)24-8-6-16(7-9-24)23-10-12-26-13-11-23/h2-5,16H,6-13H2,1H3
• InChIKey: VAVQNMXGTJAORM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[4-(2-methyl-2H-1,2,3,4-tetrazol-5-yl)benzoyl]piperidin-4-yl}thiomorpholine
• IUPAC传统名: 4-{1-[4-(2-methyl-1,2,3,4-tetrazol-5-yl)benzoyl]piperidin-4-yl}thiomorpholine
• 别名: 4-{1-[4-(2-methyl-2H-tetrazol-5-yl)benzoyl]piperidin-4-yl}thiomorpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.1790512
• LogD (pH = 7.4): 0.59214336
• Log P: 1.7827659
• 摩尔折射率: 128.3192 cm^3
• 极化性: 39.963127 Å^3
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.98
• LOG S: -2.75
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 3