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

• ChemBase编号: 688405
• 分子式: C19H25F3N6O
• 平均质量: 410.4366096
• 单一同位素质量: 410.20419411
• SMILES: n1(c(nnn1)CN1CCC(CC1)C)CC(=O)NCCc1cc(C(F)(F)F)ccc1
• Canonical SMILES: CC1CCN(CC1)Cc1nnnn1CC(=O)NCCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C19H25F3N6O/c1-14-6-9-27(10-7-14)12-17-24-25-26-28(17)13-18(29)23-8-5-15-3-2-4-16(11-15)19(20,21)22/h2-4,11,14H,5-10,12-13H2,1H3,(H,23,29)
• InChIKey: YXQRNNDASGNAHV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.678457
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3409332
• LogD (pH = 7.4): 2.2490814
• Log P: 2.2903597
• 摩尔折射率: 116.2397 cm^3
• 极化性: 38.36542 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: 3.05
• LOG S: -4.29
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 7