N-[2-(4-hydroxyphenyl)ethyl]-1-[1-(propan-2-yl)piperidin-4-yl]piperidine-3-carboxamide

• ChemBase编号: 601521
• 分子式: C22H35N3O2
• 平均质量: 373.5322
• 单一同位素质量: 373.27292738
• SMILES: N1(CC(C(=O)NCCc2ccc(cc2)O)CCC1)C1CCN(CC1)C(C)C
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)C(C)C)NCCc1ccc(cc1)O
• InChI: InChI=1S/C22H35N3O2/c1-17(2)24-14-10-20(11-15-24)25-13-3-4-19(16-25)22(27)23-12-9-18-5-7-21(26)8-6-18/h5-8,17,19-20,26H,3-4,9-16H2,1-2H3,(H,23,27)
• InChIKey: UWKCEHJBKLQWKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-hydroxyphenyl)ethyl]-1-[1-(propan-2-yl)piperidin-4-yl]piperidine-3-carboxamide
• IUPAC传统名: N-[2-(4-hydroxyphenyl)ethyl]-1-(1-isopropylpiperidin-4-yl)piperidine-3-carboxamide
• 别名: N-[2-(4-hydroxyphenyl)ethyl]-1'-isopropyl-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.427119
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.2142568
• LogD (pH = 7.4): -0.7194576
• Log P: 1.4036843
• 摩尔折射率: 110.9019 cm^3
• 极化性: 43.205967 Å^3
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.35
• LOG S: -2.81
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 5