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

• ChemBase编号: 522047
• 分子式: C23H41N3O3
• 平均质量: 407.58994
• 单一同位素质量: 407.31479219
• SMILES: N1(C(CN(Cc2oc(cc2)COC)CC2CCN(CC2)CCOC)CCC1)CC
• Canonical SMILES: COCCN1CCC(CC1)CN(CC1CCCN1CC)Cc1ccc(o1)COC
• InChI: InChI=1S/C23H41N3O3/c1-4-26-11-5-6-21(26)17-25(18-22-7-8-23(29-22)19-28-3)16-20-9-12-24(13-10-20)14-15-27-2/h7-8,20-21H,4-6,9-19H2,1-3H3
• InChIKey: DUDNPTFXFQFSTR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -4.813721
• LogD (pH = 7.4): -1.6937536
• Log P: 2.0521154
• 摩尔折射率: 119.7277 cm^3
• 极化性: 46.681316 Å^3
• 极化表面积: 41.32 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.13
• LOG S: 0.53
• 极化表面积: 41.32 Å^2
• 可自由旋转的化学键: 9