1-[3-(3-hydroxy-3-methylbutyl)benzoyl]-4-(pyridin-3-yl)piperidin-4-ol

• ChemBase编号: 593141
• 分子式: C22H28N2O3
• 平均质量: 368.46932
• 单一同位素质量: 368.20999277
• SMILES: C(=O)(N1CCC(CC1)(c1cnccc1)O)c1cc(CCC(O)(C)C)ccc1
• Canonical SMILES: O=C(c1cccc(c1)CCC(O)(C)C)N1CCC(CC1)(O)c1cccnc1
• InChI: InChI=1S/C22H28N2O3/c1-21(2,26)9-8-17-5-3-6-18(15-17)20(25)24-13-10-22(27,11-14-24)19-7-4-12-23-16-19/h3-7,12,15-16,26-27H,8-11,13-14H2,1-2H3
• InChIKey: ICIABAJGVLPOBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(3-hydroxy-3-methylbutyl)benzoyl]-4-(pyridin-3-yl)piperidin-4-ol
• IUPAC传统名: 1-[3-(3-hydroxy-3-methylbutyl)benzoyl]-4-(pyridin-3-yl)piperidin-4-ol
• 别名: 1-[3-(3-hydroxy-3-methylbutyl)benzoyl]-4-(3-pyridinyl)-4-piperidinol

理论计算性质

JChem

• Acid pKa: 13.774746
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6284184
• LogD (pH = 7.4): 1.6821574
• Log P: 1.682899
• 摩尔折射率: 106.2283 cm^3
• 极化性: 40.696106 Å^3
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.64
• LOG S: -2.43
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 5