methyl[(1-methylpyrrolidin-2-yl)methyl]({2-[2-(morpholin-4-yl)ethoxy]phenyl}methyl)amine

• ChemBase编号: 416636
• 分子式: C20H33N3O2
• 平均质量: 347.49492
• 单一同位素质量: 347.25727731
• SMILES: N1(C(CN(Cc2c(OCCN3CCOCC3)cccc2)C)CCC1)C
• Canonical SMILES: CN(Cc1ccccc1OCCN1CCOCC1)CC1CCCN1C
• InChI: InChI=1S/C20H33N3O2/c1-21(17-19-7-5-9-22(19)2)16-18-6-3-4-8-20(18)25-15-12-23-10-13-24-14-11-23/h3-4,6,8,19H,5,7,9-17H2,1-2H3
• InChIKey: XFEOLWRMYABRKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(1-methylpyrrolidin-2-yl)methyl]({2-[2-(morpholin-4-yl)ethoxy]phenyl}methyl)amine
• IUPAC传统名: methyl[(1-methylpyrrolidin-2-yl)methyl]({2-[2-(morpholin-4-yl)ethoxy]phenyl}methyl)amine
• 别名: N-methyl-1-(1-methylpyrrolidin-2-yl)-N-[2-(2-morpholin-4-ylethoxy)benzyl]methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.5644276
• LogD (pH = 7.4): -0.100944325
• Log P: 2.0413244
• 摩尔折射率: 103.3878 cm^3
• 极化性: 40.60783 Å^3
• 极化表面积: 28.18 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.74
• LOG S: -2.21
• 极化表面积: 28.18 Å^2
• 可自由旋转的化学键: 8