2-(4-hydroxyphenyl)-N-[(1S,2R)-2-{[1-(pyridin-2-ylmethyl)piperidin-4-yl]amino}cyclobutyl]acetamide

• ChemBase编号: 845164
• 分子式: C23H30N4O2
• 平均质量: 394.5099
• 单一同位素质量: 394.23687622
• SMILES: C(=O)(N[C@@H]1[C@H](NC2CCN(Cc3ncccc3)CC2)CC1)Cc1ccc(cc1)O
• Canonical SMILES: O=C(Cc1ccc(cc1)O)N[C@H]1CC[C@H]1NC1CCN(CC1)Cc1ccccn1
• InChI: InChI=1S/C23H30N4O2/c28-20-6-4-17(5-7-20)15-23(29)26-22-9-8-21(22)25-18-10-13-27(14-11-18)16-19-3-1-2-12-24-19/h1-7,12,18,21-22,25,28H,8-11,13-16H2,(H,26,29)/t21-,22+/m1/s1
• InChIKey: YEAPUPSTUXCCIX-YADHBBJMSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-hydroxyphenyl)-N-[(1S,2R)-2-{[1-(pyridin-2-ylmethyl)piperidin-4-yl]amino}cyclobutyl]acetamide
• IUPAC传统名: 2-(4-hydroxyphenyl)-N-[(1S,2R)-2-{[1-(pyridin-2-ylmethyl)piperidin-4-yl]amino}cyclobutyl]acetamide
• 别名: 2-(4-hydroxyphenyl)-N-((1S*,2R*)-2-{[1-(2-pyridinylmethyl)-4-piperidinyl]amino}cyclobutyl)acetamide

理论计算性质

JChem

• Acid pKa: 9.33355
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.2532477
• LogD (pH = 7.4): -0.8407948
• Log P: 0.7174671
• 摩尔折射率: 113.0558 cm^3
• 极化性: 44.528614 Å^3
• 极化表面积: 77.49 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -0.02
• LOG S: -1.49
• 极化表面积: 77.49 Å^2
• 可自由旋转的化学键: 7