4-(3,4-dimethoxyphenyl)-4-({[(4-nitrophenyl)methyl]amino}methyl)cyclohexan-1-ol hydrochloride

• ChemBase编号: 181477
• 分子式: C22H29ClN2O5
• 平均质量: 436.92906
• 单一同位素质量: 436.17649972
• SMILES: [N+](=O)(c1ccc(cc1)CNCC1(c2cc(c(cc2)OC)OC)CCC(CC1)O)[O-].Cl
• Canonical SMILES: COc1ccc(cc1OC)C1(CNCc2ccc(cc2)[N+](=O)[O-])CCC(CC1)O.Cl
• InChI: InChI=1S/C22H28N2O5.ClH/c1-28-20-8-5-17(13-21(20)29-2)22(11-9-19(25)10-12-22)15-23-14-16-3-6-18(7-4-16)24(26)27;/h3-8,13,19,23,25H,9-12,14-15H2,1-2H3;1H
• InChIKey: NBVAVZCMISRYMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3,4-dimethoxyphenyl)-4-({[(4-nitrophenyl)methyl]amino}methyl)cyclohexan-1-ol hydrochloride
• IUPAC传统名: 4-(3,4-dimethoxyphenyl)-4-({[(4-nitrophenyl)methyl]amino}methyl)cyclohexan-1-ol hydrochloride

登记号

• PubChem SID: 164237387
• PubChem CID: 52993183

理论计算性质

• Acid pKa: 15.25892
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.2141706
• LogD (pH = 7.4): 1.2612002
• Log P: 3.3956058
• 摩尔折射率: 111.4647 cm^3
• 极化性: 42.889698 Å^3
• 极化表面积: 96.54 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

分子性质

产品相关信息

• 成盐信息: HCl
• 分类: Derivatives & analogs of Natural Compounds