N-(1-cyclopentylpiperidin-4-yl)-3-(3-hydroxy-3-methylbutyl)benzamide

• ChemBase编号: 357449
• 分子式: C22H34N2O2
• 平均质量: 358.51756
• 单一同位素质量: 358.26202834
• SMILES: C(=O)(NC1CCN(CC1)C1CCCC1)c1cc(CCC(O)(C)C)ccc1
• Canonical SMILES: O=C(c1cccc(c1)CCC(O)(C)C)NC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C22H34N2O2/c1-22(2,26)13-10-17-6-5-7-18(16-17)21(25)23-19-11-14-24(15-12-19)20-8-3-4-9-20/h5-7,16,19-20,26H,3-4,8-15H2,1-2H3,(H,23,25)
• InChIKey: GLYWKLPYSOZYAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-cyclopentylpiperidin-4-yl)-3-(3-hydroxy-3-methylbutyl)benzamide
• IUPAC传统名: N-(1-cyclopentylpiperidin-4-yl)-3-(3-hydroxy-3-methylbutyl)benzamide
• 别名: N-(1-cyclopentyl-4-piperidinyl)-3-(3-hydroxy-3-methylbutyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.946586
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.30048534
• LogD (pH = 7.4): 0.96098983
• Log P: 3.092102
• 摩尔折射率: 107.1263 cm^3
• 极化性: 41.3974 Å^3
• 极化表面积: 52.57 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: 3
• 质子供体: 2
• Log P: 2.83
• LOG S: -4.23
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 6