(2-methoxyethyl)({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)(oxolan-3-ylmethyl)amine

• ChemBase编号: 483521
• 分子式: C22H36N2O3
• 平均质量: 376.53284
• 单一同位素质量: 376.27259302
• SMILES: N1(Cc2c(OC)cccc2)CCC(CN(CC2COCC2)CCOC)CC1
• Canonical SMILES: COCCN(CC1CCOC1)CC1CCN(CC1)Cc1ccccc1OC
• InChI: InChI=1S/C22H36N2O3/c1-25-14-12-24(16-20-9-13-27-18-20)15-19-7-10-23(11-8-19)17-21-5-3-4-6-22(21)26-2/h3-6,19-20H,7-18H2,1-2H3
• InChIKey: QUOKPLROVKLTEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2-methoxyethyl)({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)(oxolan-3-ylmethyl)amine
• IUPAC传统名: (2-methoxyethyl)({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)(oxolan-3-ylmethyl)amine
• 别名: 2-methoxy-N-{[1-(2-methoxybenzyl)-4-piperidinyl]methyl}-N-(tetrahydro-3-furanylmethyl)ethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -4.250553
• LogD (pH = 7.4): -1.907762
• Log P: 2.2161777
• 摩尔折射率: 110.9702 cm^3
• 极化性: 43.44997 Å^3
• 极化表面积: 34.17 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.43
• LOG S: -0.84
• 极化表面积: 34.17 Å^2
• 可自由旋转的化学键: 8