1-({4-[3-(diethylamino)-2-hydroxypropoxy]-3-methoxyphenyl}methyl)piperidin-4-ol

• ChemBase编号: 320884
• 分子式: C20H34N2O4
• 平均质量: 366.49496
• 单一同位素质量: 366.25185758
• SMILES: N1(Cc2cc(c(OCC(CN(CC)CC)O)cc2)OC)CCC(CC1)O
• Canonical SMILES: CCN(CC(COc1ccc(cc1OC)CN1CCC(CC1)O)O)CC
• InChI: InChI=1S/C20H34N2O4/c1-4-21(5-2)14-18(24)15-26-19-7-6-16(12-20(19)25-3)13-22-10-8-17(23)9-11-22/h6-7,12,17-18,23-24H,4-5,8-11,13-15H2,1-3H3
• InChIKey: IUNVDSPTOTYQSI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.045898
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -4.6541386
• LogD (pH = 7.4): -1.4482476
• Log P: 1.0192851
• 摩尔折射率: 104.7302 cm^3
• 极化性: 41.02273 Å^3
• 极化表面积: 65.4 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: 1.03
• LOG S: -1.74
• 极化表面积: 65.4 Å^2
• 可自由旋转的化学键: 10