2-(3,5-dimethoxyphenyl)-1-{3-[4-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 319322
• 分子式: C21H32N2O4
• 平均质量: 376.48978
• 单一同位素质量: 376.23620751
• SMILES: N1(C(=O)Cc2cc(cc(c2)OC)OC)CC(N2CCC(CC2)CO)CCC1
• Canonical SMILES: OCC1CCN(CC1)C1CCCN(C1)C(=O)Cc1cc(OC)cc(c1)OC
• InChI: InChI=1S/C21H32N2O4/c1-26-19-10-17(11-20(13-19)27-2)12-21(25)23-7-3-4-18(14-23)22-8-5-16(15-24)6-9-22/h10-11,13,16,18,24H,3-9,12,14-15H2,1-2H3
• InChIKey: BFLXLFUNASFSJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,5-dimethoxyphenyl)-1-{3-[4-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-(3,5-dimethoxyphenyl)-1-{3-[4-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl}ethanone
• 别名: {1'-[(3,5-dimethoxyphenyl)acetyl]-1,3'-bipiperidin-4-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.467189
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.8545125
• LogD (pH = 7.4): -0.16177331
• Log P: 1.1989305
• 摩尔折射率: 105.6802 cm^3
• 极化性: 41.202625 Å^3
• 极化表面积: 62.24 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: 5
• 质子供体: 1
• Log P: 1.45
• LOG S: -3.18
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 6