3-{1-[3-(1H-1,2,3,4-tetrazol-1-yl)propanoyl]piperidin-4-yl}-N-{[3-(trifluoromethyl)phenyl]methyl}propanamide

• ChemBase编号: 612301
• 分子式: C20H25F3N6O2
• 平均质量: 438.4467096
• 单一同位素质量: 438.19910873
• SMILES: n1nn(cn1)CCC(=O)N1CCC(CC1)CCC(=O)NCc1cc(C(F)(F)F)ccc1
• Canonical SMILES: O=C(NCc1cccc(c1)C(F)(F)F)CCC1CCN(CC1)C(=O)CCn1cnnn1
• InChI: InChI=1S/C20H25F3N6O2/c21-20(22,23)17-3-1-2-16(12-17)13-24-18(30)5-4-15-6-9-28(10-7-15)19(31)8-11-29-14-25-26-27-29/h1-3,12,14-15H,4-11,13H2,(H,24,30)
• InChIKey: AYWCYBLLVOUTAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[3-(1H-1,2,3,4-tetrazol-1-yl)propanoyl]piperidin-4-yl}-N-{[3-(trifluoromethyl)phenyl]methyl}propanamide
• IUPAC传统名: 3-{1-[3-(1,2,3,4-tetrazol-1-yl)propanoyl]piperidin-4-yl}-N-{[3-(trifluoromethyl)phenyl]methyl}propanamide
• 别名: 3-{1-[3-(1H-tetrazol-1-yl)propanoyl]-4-piperidinyl}-N-[3-(trifluoromethyl)benzyl]propanamide

理论计算性质

JChem

• Acid pKa: 14.040677
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4334528
• LogD (pH = 7.4): 1.433453
• Log P: 1.4334531
• 摩尔折射率: 120.7974 cm^3
• 极化性: 39.97838 Å^3
• 极化表面积: 93.01 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.9
• LOG S: -4.58
• 极化表面积: 93.01 Å^2
• 可自由旋转的化学键: 8