N-[(5-chlorothiophen-2-yl)methyl]-4-{5-[(4-methylpiperidin-1-yl)methyl]-1H-1,2,3,4-tetrazol-1-yl}butanamide

• ChemBase编号: 576137
• 分子式: C17H25ClN6OS
• 平均质量: 396.938
• 单一同位素质量: 396.14990813
• SMILES: c1(n(nnn1)CCCC(=O)NCc1sc(cc1)Cl)CN1CCC(CC1)C
• Canonical SMILES: CC1CCN(CC1)Cc1nnnn1CCCC(=O)NCc1ccc(s1)Cl
• InChI: InChI=1S/C17H25ClN6OS/c1-13-6-9-23(10-7-13)12-16-20-21-22-24(16)8-2-3-17(25)19-11-14-4-5-15(18)26-14/h4-5,13H,2-3,6-12H2,1H3,(H,19,25)
• InChIKey: RFHULPUTOWUJKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-chlorothiophen-2-yl)methyl]-4-{5-[(4-methylpiperidin-1-yl)methyl]-1H-1,2,3,4-tetrazol-1-yl}butanamide
• IUPAC传统名: N-[(5-chlorothiophen-2-yl)methyl]-4-{5-[(4-methylpiperidin-1-yl)methyl]-1,2,3,4-tetrazol-1-yl}butanamide
• 别名: N-[(5-chloro-2-thienyl)methyl]-4-{5-[(4-methyl-1-piperidinyl)methyl]-1H-tetrazol-1-yl}butanamide

理论计算性质

JChem

• Acid pKa: 14.223961
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8965458
• LogD (pH = 7.4): 2.207414
• Log P: 2.332446
• 摩尔折射率: 115.82 cm^3
• 极化性: 39.738617 Å^3
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.78
• LOG S: -3.74
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 8