{[5-(methoxymethyl)furan-2-yl]methyl}({1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl}methyl)methylamine

• ChemBase编号: 535349
• 分子式: C23H34N2O3
• 平均质量: 386.52766
• 单一同位素质量: 386.25694296
• SMILES: c1(oc(cc1)COC)CN(CC1CN(CCc2c(OC)cccc2)CCC1)C
• Canonical SMILES: COCc1ccc(o1)CN(CC1CCCN(C1)CCc1ccccc1OC)C
• InChI: InChI=1S/C23H34N2O3/c1-24(17-21-10-11-22(28-21)18-26-2)15-19-7-6-13-25(16-19)14-12-20-8-4-5-9-23(20)27-3/h4-5,8-11,19H,6-7,12-18H2,1-3H3
• InChIKey: SWFLMBVETJBQDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[5-(methoxymethyl)furan-2-yl]methyl}({1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl}methyl)methylamine
• IUPAC传统名: {[5-(methoxymethyl)furan-2-yl]methyl}({1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl}methyl)methylamine
• 别名: 1-[5-(methoxymethyl)-2-furyl]-N-({1-[2-(2-methoxyphenyl)ethyl]-3-piperidinyl}methyl)-N-methylmethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.9268718
• LogD (pH = 7.4): 0.8176701
• Log P: 3.1550937
• 摩尔折射率: 114.4373 cm^3
• 极化性: 44.339344 Å^3
• 极化表面积: 38.08 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: 3.45
• LOG S: -2.31
• 极化表面积: 38.08 Å^2
• 可自由旋转的化学键: 8