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

• ChemBase编号: 433230
• 分子式: C20H28N2O3
• 平均质量: 344.44792
• 单一同位素质量: 344.20999277
• SMILES: N1(Cc2cc(OC)ccc2)CC(NCc2oc(cc2)COC)CCC1
• Canonical SMILES: COCc1ccc(o1)CNC1CCCN(C1)Cc1cccc(c1)OC
• InChI: InChI=1S/C20H28N2O3/c1-23-15-20-9-8-19(25-20)12-21-17-6-4-10-22(14-17)13-16-5-3-7-18(11-16)24-2/h3,5,7-9,11,17,21H,4,6,10,12-15H2,1-2H3
• InChIKey: UHZJJSSROCITNH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(methoxymethyl)furan-2-yl]methyl}-1-[(3-methoxyphenyl)methyl]piperidin-3-amine
• IUPAC传统名: N-{[5-(methoxymethyl)furan-2-yl]methyl}-1-[(3-methoxyphenyl)methyl]piperidin-3-amine
• 别名: 1-(3-methoxybenzyl)-N-{[5-(methoxymethyl)-2-furyl]methyl}-3-piperidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.31464425
• LogD (pH = 7.4): 1.4325078
• Log P: 2.43863
• 摩尔折射率: 99.4476 cm^3
• 极化性: 38.883846 Å^3
• 极化表面积: 46.87 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: 5
• 质子供体: 1
• Log P: 3.07
• LOG S: -1.98
• 极化表面积: 46.87 Å^2
• 可自由旋转的化学键: 6