{[1-(2-methoxyethyl)piperidin-4-yl]methyl}({[5-(methoxymethyl)furan-2-yl]methyl})(oxolan-2-ylmethyl)amine

• ChemBase编号: 583911
• 分子式: C21H36N2O4
• 平均质量: 380.52154
• 单一同位素质量: 380.26750764
• SMILES: c1(oc(cc1)COC)CN(CC1OCCC1)CC1CCN(CC1)CCOC
• Canonical SMILES: COCCN1CCC(CC1)CN(Cc1ccc(o1)COC)CC1CCCO1
• InChI: InChI=1S/C21H36N2O4/c1-24-13-11-22-9-7-18(8-10-22)14-23(15-19-4-3-12-26-19)16-20-5-6-21(27-20)17-25-2/h5-6,18-19H,3-4,7-17H2,1-2H3
• InChIKey: PHGXJXLXNWWIJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[1-(2-methoxyethyl)piperidin-4-yl]methyl}({[5-(methoxymethyl)furan-2-yl]methyl})(oxolan-2-ylmethyl)amine
• IUPAC传统名: {[1-(2-methoxyethyl)piperidin-4-yl]methyl}({[5-(methoxymethyl)furan-2-yl]methyl})(oxolan-2-ylmethyl)amine
• 别名: 1-[1-(2-methoxyethyl)-4-piperidinyl]-N-{[5-(methoxymethyl)-2-furyl]methyl}-N-(tetrahydro-2-furanylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -4.428839
• LogD (pH = 7.4): -1.208867
• Log P: 1.6296874
• 摩尔折射率: 108.0035 cm^3
• 极化性: 42.166443 Å^3
• 极化表面积: 47.31 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.33
• LOG S: -0.17
• 极化表面积: 47.31 Å^2
• 可自由旋转的化学键: 9