1-({3-[2-hydroxy-3-(pyrrolidin-1-yl)propoxy]-4-methoxyphenyl}methyl)piperidine-4-carboxamide

• ChemBase编号: 612770
• 分子式: C21H33N3O4
• 平均质量: 391.50442
• 单一同位素质量: 391.24710655
• SMILES: C(=O)(C1CCN(Cc2cc(OCC(CN3CCCC3)O)c(cc2)OC)CC1)N
• Canonical SMILES: COc1ccc(cc1OCC(CN1CCCC1)O)CN1CCC(CC1)C(=O)N
• InChI: InChI=1S/C21H33N3O4/c1-27-19-5-4-16(13-24-10-6-17(7-11-24)21(22)26)12-20(19)28-15-18(25)14-23-8-2-3-9-23/h4-5,12,17-18,25H,2-3,6-11,13-15H2,1H3,(H2,22,26)
• InChIKey: AKTOPHSXLPZGDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({3-[2-hydroxy-3-(pyrrolidin-1-yl)propoxy]-4-methoxyphenyl}methyl)piperidine-4-carboxamide
• IUPAC传统名: 1-({3-[2-hydroxy-3-(pyrrolidin-1-yl)propoxy]-4-methoxyphenyl}methyl)piperidine-4-carboxamide
• 别名: 1-[3-(2-hydroxy-3-pyrrolidin-1-ylpropoxy)-4-methoxybenzyl]piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.072885
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -5.111278
• LogD (pH = 7.4): -1.6752696
• Log P: 0.6595751
• 摩尔折射率: 109.2538 cm^3
• 极化性: 42.73129 Å^3
• 极化表面积: 88.26 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.92
• LOG S: -2.84
• 极化表面积: 88.26 Å^2
• 可自由旋转的化学键: 9