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

• ChemBase编号: 465731
• 分子式: C26H34N6O2
• 平均质量: 462.58716
• 单一同位素质量: 462.27432436
• SMILES: n1cnn(c1)CCNC1CCN(c2ccc(CC(=O)NCCc3c(OC)cccc3)cc2)CC1
• Canonical SMILES: COc1ccccc1CCNC(=O)Cc1ccc(cc1)N1CCC(CC1)NCCn1cncn1
• InChI: InChI=1S/C26H34N6O2/c1-34-25-5-3-2-4-22(25)10-13-29-26(33)18-21-6-8-24(9-7-21)31-15-11-23(12-16-31)28-14-17-32-20-27-19-30-32/h2-9,19-20,23,28H,10-18H2,1H3,(H,29,33)
• InChIKey: XFTVZIZUXONIBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-methoxyphenyl)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-(2-methoxyphenyl)ethyl]-2-[4-(4-{[2-(1,2,4-triazol-1-yl)ethyl]amino}piperidin-1-yl)phenyl]acetamide
• 别名: N-[2-(2-methoxyphenyl)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: 15.765242
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.033196
• LogD (pH = 7.4): -0.115083836
• Log P: 2.1780539
• 摩尔折射率: 146.6668 cm^3
• 极化性: 51.27962 Å^3
• 极化表面积: 84.31 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.15
• LOG S: -5.13
• 极化表面积: 84.31 Å^2
• 可自由旋转的化学键: 10