N-[4-(2-methyl-2H-1,2,3,4-tetrazol-5-yl)phenyl]-4-(thiomorpholin-4-yl)piperidine-1-carboxamide

• ChemBase编号: 736421
• 分子式: C18H25N7OS
• 平均质量: 387.5024
• 单一同位素质量: 387.18412946
• SMILES: n1c(nnn1C)c1ccc(NC(=O)N2CCC(N3CCSCC3)CC2)cc1
• Canonical SMILES: O=C(N1CCC(CC1)N1CCSCC1)Nc1ccc(cc1)c1nnn(n1)C
• InChI: InChI=1S/C18H25N7OS/c1-23-21-17(20-22-23)14-2-4-15(5-3-14)19-18(26)25-8-6-16(7-9-25)24-10-12-27-13-11-24/h2-5,16H,6-13H2,1H3,(H,19,26)
• InChIKey: HUEISQVPTQHAKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(2-methyl-2H-1,2,3,4-tetrazol-5-yl)phenyl]-4-(thiomorpholin-4-yl)piperidine-1-carboxamide
• IUPAC传统名: N-[4-(2-methyl-1,2,3,4-tetrazol-5-yl)phenyl]-4-(thiomorpholin-4-yl)piperidine-1-carboxamide
• 别名: N-[4-(2-methyl-2H-tetrazol-5-yl)phenyl]-4-thiomorpholin-4-ylpiperidine-1-carboxamide

理论计算性质

JChem

• 质子供体: 1
• LogD (pH = 5.5): -0.90528536
• LogD (pH = 7.4): 0.8644036
• Log P: 2.064714
• 摩尔折射率: 132.7805 cm^3
• 极化性: 41.306667 Å^3
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 12.736476
• 质子受体: 5

Provided by Chembridge

• 质子供体: 1
• Log P: 1.45
• LOG S: -3.26
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 5