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

• ChemBase编号: 383800
• 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)NCCn1nccc1
• Canonical SMILES: COc1ccccc1CCNC(=O)Cc1ccc(cc1)N1CCC(CC1)NCCn1cccn1
• InChI: InChI=1S/C27H35N5O2/c1-34-26-6-3-2-5-23(26)11-15-29-27(33)21-22-7-9-25(10-8-22)31-18-12-24(13-19-31)28-16-20-32-17-4-14-30-32/h2-10,14,17,24,28H,11-13,15-16,18-21H2,1H3,(H,29,33)
• InChIKey: OQMWTYNPBJEFBM-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-1-yl)ethyl]amino}piperidin-1-yl)phenyl]acetamide
• IUPAC传统名: N-[2-(2-methoxyphenyl)ethyl]-2-[4-(4-{[2-(pyrazol-1-yl)ethyl]amino}piperidin-1-yl)phenyl]acetamide
• 别名: N-[2-(2-methoxyphenyl)ethyl]-2-[4-(4-{[2-(1H-pyrazol-1-yl)ethyl]amino}-1-piperidinyl)phenyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.765242
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.35396492
• LogD (pH = 7.4): 0.49279907
• Log P: 2.8645735
• 摩尔折射率: 147.4927 cm^3
• 极化性: 52.165874 Å^3
• 极化表面积: 71.42 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: 5
• 质子供体: 2
• Log P: 2.67
• LOG S: -5.79
• 极化表面积: 71.42 Å^2
• 可自由旋转的化学键: 10