1-cyclohexyl-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylpiperidin-3-amine

• ChemBase编号: 669186
• 分子式: C22H36N2O2
• 平均质量: 360.53344
• 单一同位素质量: 360.2776784
• SMILES: N1(CC(N(CCc2cc(c(cc2)OC)OC)C)CCC1)C1CCCCC1
• Canonical SMILES: COc1cc(CCN(C2CCCN(C2)C2CCCCC2)C)ccc1OC
• InChI: InChI=1S/C22H36N2O2/c1-23(15-13-18-11-12-21(25-2)22(16-18)26-3)20-10-7-14-24(17-20)19-8-5-4-6-9-19/h11-12,16,19-20H,4-10,13-15,17H2,1-3H3
• InChIKey: FDJBDFLUUCRJCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexyl-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylpiperidin-3-amine
• IUPAC传统名: 1-cyclohexyl-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylpiperidin-3-amine
• 别名: 1-cyclohexyl-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-piperidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.06247491
• LogD (pH = 7.4): 1.1983589
• Log P: 4.171441
• 摩尔折射率: 108.5266 cm^3
• 极化性: 42.681767 Å^3
• 极化表面积: 24.94 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: 4
• 质子供体: 0
• Log P: 4.69
• LOG S: -2.57
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 5