N-[(3,4-dimethoxyphenyl)methyl]-1-(morpholin-4-ylmethyl)cyclohexan-1-amine

• ChemBase编号: 395650
• 分子式: C20H32N2O3
• 平均质量: 348.47968
• 单一同位素质量: 348.24129289
• SMILES: N1(CC2(NCc3cc(c(cc3)OC)OC)CCCCC2)CCOCC1
• Canonical SMILES: COc1cc(CNC2(CCCCC2)CN2CCOCC2)ccc1OC
• InChI: InChI=1S/C20H32N2O3/c1-23-18-7-6-17(14-19(18)24-2)15-21-20(8-4-3-5-9-20)16-22-10-12-25-13-11-22/h6-7,14,21H,3-5,8-13,15-16H2,1-2H3
• InChIKey: UBBXWFJJOFKSBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3,4-dimethoxyphenyl)methyl]-1-(morpholin-4-ylmethyl)cyclohexan-1-amine
• IUPAC传统名: N-[(3,4-dimethoxyphenyl)methyl]-1-(morpholin-4-ylmethyl)cyclohexan-1-amine
• 别名: (3,4-dimethoxybenzyl)[1-(4-morpholinylmethyl)cyclohexyl]amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.7131539
• LogD (pH = 7.4): 0.5526461
• Log P: 2.7394354
• 摩尔折射率: 100.2298 cm^3
• 极化性: 39.748337 Å^3
• 极化表面积: 42.96 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.56
• LOG S: -3.77
• 极化表面积: 42.96 Å^2
• 可自由旋转的化学键: 7