1-[5-({[3-(dimethylamino)-2,2-dimethylpropyl]amino}methyl)-2-methoxyphenoxy]-3-(piperidin-1-yl)propan-2-ol

• ChemBase编号: 681106
• 分子式: C23H41N3O3
• 平均质量: 407.58994
• 单一同位素质量: 407.31479219
• SMILES: c1(OCC(CN2CCCCC2)O)c(ccc(c1)CNCC(CN(C)C)(C)C)OC
• Canonical SMILES: COc1ccc(cc1OCC(CN1CCCCC1)O)CNCC(CN(C)C)(C)C
• InChI: InChI=1S/C23H41N3O3/c1-23(2,18-25(3)4)17-24-14-19-9-10-21(28-5)22(13-19)29-16-20(27)15-26-11-7-6-8-12-26/h9-10,13,20,24,27H,6-8,11-12,14-18H2,1-5H3
• InChIKey: VDBQDBTVPVHUNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[5-({[3-(dimethylamino)-2,2-dimethylpropyl]amino}methyl)-2-methoxyphenoxy]-3-(piperidin-1-yl)propan-2-ol
• IUPAC传统名: 1-[5-({[3-(dimethylamino)-2,2-dimethylpropyl]amino}methyl)-2-methoxyphenoxy]-3-(piperidin-1-yl)propan-2-ol
• 别名: 1-[5-({[3-(dimethylamino)-2,2-dimethylpropyl]amino}methyl)-2-methoxyphenoxy]-3-(1-piperidinyl)-2-propanol

理论计算性质

JChem

• Acid pKa: 14.07897
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -5.901435
• LogD (pH = 7.4): -1.7537329
• Log P: 2.5052073
• 摩尔折射率: 119.9998 cm^3
• 极化性: 47.46189 Å^3
• 极化表面积: 57.2 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 3.11
• LOG S: -1.48
• 极化表面积: 57.2 Å^2
• 可自由旋转的化学键: 10