N-cyclopentyl-4-{2-[2-(3-hydroxyphenyl)ethyl]piperidin-1-yl}-4-oxobutanamide

• ChemBase编号: 714165
• 分子式: C22H32N2O3
• 平均质量: 372.50108
• 单一同位素质量: 372.24129289
• SMILES: N1(C(=O)CCC(=O)NC2CCCC2)C(CCc2cc(O)ccc2)CCCC1
• Canonical SMILES: O=C(NC1CCCC1)CCC(=O)N1CCCCC1CCc1cccc(c1)O
• InChI: InChI=1S/C22H32N2O3/c25-20-10-5-6-17(16-20)11-12-19-9-3-4-15-24(19)22(27)14-13-21(26)23-18-7-1-2-8-18/h5-6,10,16,18-19,25H,1-4,7-9,11-15H2,(H,23,26)
• InChIKey: PNZKQTLQSKUNSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-4-{2-[2-(3-hydroxyphenyl)ethyl]piperidin-1-yl}-4-oxobutanamide
• IUPAC传统名: N-cyclopentyl-4-{2-[2-(3-hydroxyphenyl)ethyl]piperidin-1-yl}-4-oxobutanamide
• 别名: N-cyclopentyl-4-{2-[2-(3-hydroxyphenyl)ethyl]piperidin-1-yl}-4-oxobutanamide

理论计算性质

JChem

• Acid pKa: 9.465649
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.0775857
• LogD (pH = 7.4): 3.0739367
• Log P: 3.0776327
• 摩尔折射率: 106.0464 cm^3
• 极化性: 41.355522 Å^3
• 极化表面积: 69.64 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: 3
• 质子供体: 2
• Log P: 3.12
• LOG S: -4.0
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 7