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

• ChemBase编号: 817826
• 分子式: C23H34N2O2
• 平均质量: 370.52826
• 单一同位素质量: 370.26202834
• SMILES: c1(cocc1)CN(CC1CCN(Cc2c(OC)cccc2)CC1)CC(C)C
• Canonical SMILES: COc1ccccc1CN1CCC(CC1)CN(Cc1ccoc1)CC(C)C
• InChI: InChI=1S/C23H34N2O2/c1-19(2)14-25(16-21-10-13-27-18-21)15-20-8-11-24(12-9-20)17-22-6-4-5-7-23(22)26-3/h4-7,10,13,18-20H,8-9,11-12,14-17H2,1-3H3
• InChIKey: QMDVTUXGDWNDLJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (furan-3-ylmethyl)({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)(2-methylpropyl)amine
• IUPAC传统名: (furan-3-ylmethyl)({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)(2-methylpropyl)amine
• 别名: (3-furylmethyl)isobutyl{[1-(2-methoxybenzyl)-4-piperidinyl]methyl}amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.0873735
• LogD (pH = 7.4): 0.5621874
• Log P: 4.3534
• 摩尔折射率: 112.2032 cm^3
• 极化性: 43.74302 Å^3
• 极化表面积: 28.85 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: 4.99
• LOG S: -2.59
• 极化表面积: 28.85 Å^2
• 可自由旋转的化学键: 7