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

• ChemBase编号: 631291
• 分子式: C22H32N2O
• 平均质量: 340.50228
• 单一同位素质量: 340.25146365
• SMILES: c1(cocc1)CN(CC1CCN(CCc2c(C)cccc2)CC1)CC
• Canonical SMILES: CCN(Cc1ccoc1)CC1CCN(CC1)CCc1ccccc1C
• InChI: InChI=1S/C22H32N2O/c1-3-23(17-21-11-15-25-18-21)16-20-8-12-24(13-9-20)14-10-22-7-5-4-6-19(22)2/h4-7,11,15,18,20H,3,8-10,12-14,16-17H2,1-2H3
• InChIKey: VZAXEGYLIJLBFV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -2.107493
• LogD (pH = 7.4): 0.6871605
• Log P: 4.4256587
• 摩尔折射率: 106.5406 cm^3
• 极化性: 41.094894 Å^3
• 极化表面积: 19.62 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: 3
• 质子供体: 0
• Log P: 4.73
• LOG S: -2.66
• 极化表面积: 19.62 Å^2
• 可自由旋转的化学键: 7