4-({4-[3-(diethylamino)-2-hydroxypropoxy]-3-methoxyphenyl}methyl)piperazine-1-carboxamide

• ChemBase编号: 417175
• 分子式: C20H34N4O4
• 平均质量: 394.50836
• 单一同位素质量: 394.25800559
• SMILES: C(=O)(N1CCN(Cc2cc(c(OCC(CN(CC)CC)O)cc2)OC)CC1)N
• Canonical SMILES: CCN(CC(COc1ccc(cc1OC)CN1CCN(CC1)C(=O)N)O)CC
• InChI: InChI=1S/C20H34N4O4/c1-4-22(5-2)14-17(25)15-28-18-7-6-16(12-19(18)27-3)13-23-8-10-24(11-9-23)20(21)26/h6-7,12,17,25H,4-5,8-11,13-15H2,1-3H3,(H2,21,26)
• InChIKey: WBVWPOBYEZIHOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({4-[3-(diethylamino)-2-hydroxypropoxy]-3-methoxyphenyl}methyl)piperazine-1-carboxamide
• IUPAC传统名: 4-({4-[3-(diethylamino)-2-hydroxypropoxy]-3-methoxyphenyl}methyl)piperazine-1-carboxamide
• 别名: 4-{4-[3-(diethylamino)-2-hydroxypropoxy]-3-methoxybenzyl}piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 14.060538
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.767853
• LogD (pH = 7.4): -1.4471979
• Log P: 0.44169393
• 摩尔折射率: 110.0039 cm^3
• 极化性: 42.759975 Å^3
• 极化表面积: 91.5 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.03
• LOG S: -3.41
• 极化表面积: 91.5 Å^2
• 可自由旋转的化学键: 10