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

• ChemBase编号: 528994
• 分子式: C24H34N2O2
• 平均质量: 382.53896
• 单一同位素质量: 382.26202834
• SMILES: c1(cocc1)CN(CC1OCCC1)CC1CCN(Cc2c(C)cccc2)CC1
• Canonical SMILES: Cc1ccccc1CN1CCC(CC1)CN(Cc1ccoc1)CC1CCCO1
• InChI: InChI=1S/C24H34N2O2/c1-20-5-2-3-6-23(20)17-25-11-8-21(9-12-25)15-26(16-22-10-14-27-19-22)18-24-7-4-13-28-24/h2-3,5-6,10,14,19,21,24H,4,7-9,11-13,15-18H2,1H3
• InChIKey: YPZYLZXPBHNETA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (furan-3-ylmethyl)({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)(oxolan-2-ylmethyl)amine
• IUPAC传统名: (furan-3-ylmethyl)({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)(oxolan-2-ylmethyl)amine
• 别名: (3-furylmethyl){[1-(2-methylbenzyl)-4-piperidinyl]methyl}(tetrahydro-2-furanylmethyl)amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.0831609
• LogD (pH = 7.4): 0.9153333
• Log P: 4.1987786
• 摩尔折射率: 115.2917 cm^3
• 极化性: 44.790916 Å^3
• 极化表面积: 28.85 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: 4
• 质子供体: 0
• Log P: 4.75
• LOG S: -2.28
• 极化表面积: 28.85 Å^2
• 可自由旋转的化学键: 8