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

• ChemBase编号: 830353
• 分子式: C20H32N4O4
• 平均质量: 392.49248
• 单一同位素质量: 392.24235552
• SMILES: C(=O)(N1CCN(Cc2cc(c(OCC(CN3CCCC3)O)cc2)OC)CC1)N
• Canonical SMILES: COc1cc(ccc1OCC(CN1CCCC1)O)CN1CCN(CC1)C(=O)N
• InChI: InChI=1S/C20H32N4O4/c1-27-19-12-16(13-23-8-10-24(11-9-23)20(21)26)4-5-18(19)28-15-17(25)14-22-6-2-3-7-22/h4-5,12,17,25H,2-3,6-11,13-15H2,1H3,(H2,21,26)
• InChIKey: PXKLMHUUYQRTJZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.060412
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.8720334
• LogD (pH = 7.4): -1.3565629
• Log P: 0.13387547
• 摩尔折射率: 108.0477 cm^3
• 极化性: 42.037346 Å^3
• 极化表面积: 91.5 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.04
• LOG S: -3.41
• 极化表面积: 91.5 Å^2
• 可自由旋转的化学键: 8