N-(2-hydroxyethyl)-2-{5-[(4-methylpiperidin-1-yl)methyl]-1H-1,2,3,4-tetrazol-1-yl}-N-(thiophen-2-ylmethyl)acetamide

• ChemBase编号: 401293
• 分子式: C17H26N6O2S
• 平均质量: 378.49234
• 单一同位素质量: 378.1837951
• SMILES: n1(c(nnn1)CN1CCC(CC1)C)CC(=O)N(Cc1sccc1)CCO
• Canonical SMILES: OCCN(C(=O)Cn1nnnc1CN1CCC(CC1)C)Cc1cccs1
• InChI: InChI=1S/C17H26N6O2S/c1-14-4-6-21(7-5-14)12-16-18-19-20-23(16)13-17(25)22(8-9-24)11-15-3-2-10-26-15/h2-3,10,14,24H,4-9,11-13H2,1H3
• InChIKey: UEFFWGNYRFGLDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-hydroxyethyl)-2-{5-[(4-methylpiperidin-1-yl)methyl]-1H-1,2,3,4-tetrazol-1-yl}-N-(thiophen-2-ylmethyl)acetamide
• IUPAC传统名: N-(2-hydroxyethyl)-2-{5-[(4-methylpiperidin-1-yl)methyl]-1,2,3,4-tetrazol-1-yl}-N-(thiophen-2-ylmethyl)acetamide
• 别名: N-(2-hydroxyethyl)-2-{5-[(4-methyl-1-piperidinyl)methyl]-1H-tetrazol-1-yl}-N-(2-thienylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.5734415
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.37911502
• LogD (pH = 7.4): 0.529028
• Log P: 0.57030547
• 摩尔折射率: 113.5899 cm^3
• 极化性: 38.425644 Å^3
• 极化表面积: 87.38 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: 7
• 质子供体: 1
• Log P: 1.59
• LOG S: -1.02
• 极化表面积: 87.38 Å^2
• 可自由旋转的化学键: 8