N-[2-(3-fluorophenyl)ethyl]-2-[4-(4-{[2-(1H-1,2,4-triazol-1-yl)ethyl]amino}piperidin-1-yl)phenyl]acetamide

• ChemBase编号: 484689
• 分子式: C25H31FN6O
• 平均质量: 450.5516432
• 单一同位素质量: 450.25433786
• SMILES: n1cnn(c1)CCNC1CCN(c2ccc(CC(=O)NCCc3cc(F)ccc3)cc2)CC1
• Canonical SMILES: O=C(Cc1ccc(cc1)N1CCC(CC1)NCCn1cncn1)NCCc1cccc(c1)F
• InChI: InChI=1S/C25H31FN6O/c26-22-3-1-2-20(16-22)8-11-29-25(33)17-21-4-6-24(7-5-21)31-13-9-23(10-14-31)28-12-15-32-19-27-18-30-32/h1-7,16,18-19,23,28H,8-15,17H2,(H,29,33)
• InChIKey: JSQUXUOJUKYTHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3-fluorophenyl)ethyl]-2-[4-(4-{[2-(1H-1,2,4-triazol-1-yl)ethyl]amino}piperidin-1-yl)phenyl]acetamide
• IUPAC传统名: N-[2-(3-fluorophenyl)ethyl]-2-[4-(4-{[2-(1,2,4-triazol-1-yl)ethyl]amino}piperidin-1-yl)phenyl]acetamide
• 别名: N-[2-(3-fluorophenyl)ethyl]-2-[4-(4-{[2-(1H-1,2,4-triazol-1-yl)ethyl]amino}-1-piperidinyl)phenyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.192436
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.7328228
• LogD (pH = 7.4): 0.18528944
• Log P: 2.4784272
• 摩尔折射率: 140.42 cm^3
• 极化性: 48.4185 Å^3
• 极化表面积: 75.08 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.38
• LOG S: -5.46
• 极化表面积: 75.08 Å^2
• 可自由旋转的化学键: 10