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

• ChemBase编号: 338429
• 分子式: C18H25FN6O
• 平均质量: 360.4291032
• 单一同位素质量: 360.20738767
• SMILES: n1(c(nnn1)CN1CCC(CC1)C)CC(=O)NCCc1cc(F)ccc1
• Canonical SMILES: CC1CCN(CC1)Cc1nnnn1CC(=O)NCCc1cccc(c1)F
• InChI: InChI=1S/C18H25FN6O/c1-14-6-9-24(10-7-14)12-17-21-22-23-25(17)13-18(26)20-8-5-15-3-2-4-16(19)11-15/h2-4,11,14H,5-10,12-13H2,1H3,(H,20,26)
• InChIKey: MJYBXBRJYXRCSP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.470291
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6057866
• LogD (pH = 7.4): 1.5139351
• Log P: 1.5552132
• 摩尔折射率: 110.4824 cm^3
• 极化性: 36.944202 Å^3
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.31
• LOG S: -3.36
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 7