N-(2-methoxyethyl)-N-({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)cyclohexanamine

• ChemBase编号: 860357
• 分子式: C23H38N2O2
• 平均质量: 374.56002
• 单一同位素质量: 374.29332847
• SMILES: N1(Cc2c(OC)cccc2)CCC(CN(C2CCCCC2)CCOC)CC1
• Canonical SMILES: COCCN(C1CCCCC1)CC1CCN(CC1)Cc1ccccc1OC
• InChI: InChI=1S/C23H38N2O2/c1-26-17-16-25(22-9-4-3-5-10-22)18-20-12-14-24(15-13-20)19-21-8-6-7-11-23(21)27-2/h6-8,11,20,22H,3-5,9-10,12-19H2,1-2H3
• InChIKey: JEASANDHYKVEMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-N-({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)cyclohexanamine
• IUPAC传统名: N-(2-methoxyethyl)-N-({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)cyclohexanamine
• 别名: N-{[1-(2-methoxybenzyl)-4-piperidinyl]methyl}-N-(2-methoxyethyl)cyclohexanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.4809265
• LogD (pH = 7.4): -0.39739925
• Log P: 3.996673
• 摩尔折射率: 113.3907 cm^3
• 极化性: 44.61874 Å^3
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.64
• LOG S: -2.08
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 7