4-({2-[3-(dimethylamino)-2-hydroxypropoxy]-5-methoxyphenyl}methyl)-N,N-dimethylpiperazine-1-carboxamide

• ChemBase编号: 711624
• 分子式: C20H34N4O4
• 平均质量: 394.50836
• 单一同位素质量: 394.25800559
• SMILES: C(=O)(N1CCN(Cc2c(OCC(CN(C)C)O)ccc(c2)OC)CC1)N(C)C
• Canonical SMILES: COc1ccc(c(c1)CN1CCN(CC1)C(=O)N(C)C)OCC(CN(C)C)O
• InChI: InChI=1S/C20H34N4O4/c1-21(2)14-17(25)15-28-19-7-6-18(27-5)12-16(19)13-23-8-10-24(11-9-23)20(26)22(3)4/h6-7,12,17,25H,8-11,13-15H2,1-5H3
• InChIKey: KGUHMQDAMUPEBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({2-[3-(dimethylamino)-2-hydroxypropoxy]-5-methoxyphenyl}methyl)-N,N-dimethylpiperazine-1-carboxamide
• IUPAC传统名: 4-({2-[3-(dimethylamino)-2-hydroxypropoxy]-5-methoxyphenyl}methyl)-N,N-dimethylpiperazine-1-carboxamide
• 别名: 4-{2-[3-(dimethylamino)-2-hydroxypropoxy]-5-methoxybenzyl}-N,N-dimethylpiperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 14.080248
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.4950225
• LogD (pH = 7.4): -1.1602286
• Log P: 0.17543015
• 摩尔折射率: 110.3001 cm^3
• 极化性: 42.757793 Å^3
• 极化表面积: 68.72 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: 1
• Log P: 0.82
• LOG S: -2.78
• 极化表面积: 68.72 Å^2
• 可自由旋转的化学键: 8