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

• ChemBase编号: 549708
• 分子式: C27H35N5O2
• 平均质量: 461.5991
• 单一同位素质量: 461.27907539
• SMILES: N1(c2ccc(CC(=O)NCCc3c(OC)cccc3)cc2)CCC(CC1)NCCc1c[nH]nc1
• Canonical SMILES: COc1ccccc1CCNC(=O)Cc1ccc(cc1)N1CCC(CC1)NCCc1c[nH]nc1
• InChI: InChI=1S/C27H35N5O2/c1-34-26-5-3-2-4-23(26)11-15-29-27(33)18-21-6-8-25(9-7-21)32-16-12-24(13-17-32)28-14-10-22-19-30-31-20-22/h2-9,19-20,24,28H,10-18H2,1H3,(H,29,33)(H,30,31)
• InChIKey: LECIRNWSJPKBMR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.324722
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.27631715
• LogD (pH = 7.4): 0.4444753
• Log P: 2.952311
• 摩尔折射率: 137.5553 cm^3
• 极化性: 52.167984 Å^3
• 极化表面积: 82.28 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: 4
• 质子供体: 3
• Log P: 2.19
• LOG S: -5.5
• 极化表面积: 82.28 Å^2
• 可自由旋转的化学键: 10