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

• ChemBase编号: 496619
• 分子式: C22H39N3O3
• 平均质量: 393.56336
• 单一同位素质量: 393.29914212
• SMILES: N1(C(CN(Cc2oc(cc2)CO)CC2CCN(CC2)CCOC)CCC1)CC
• Canonical SMILES: COCCN1CCC(CC1)CN(Cc1ccc(o1)CO)CC1CCCN1CC
• InChI: InChI=1S/C22H39N3O3/c1-3-25-10-4-5-20(25)16-24(17-21-6-7-22(18-26)28-21)15-19-8-11-23(12-9-19)13-14-27-2/h6-7,19-20,26H,3-5,8-18H2,1-2H3
• InChIKey: NYKLUVCTADBIJB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.726062
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -5.456996
• LogD (pH = 7.4): -2.3370779
• Log P: 1.408989
• 摩尔折射率: 114.9765 cm^3
• 极化性: 44.76621 Å^3
• 极化表面积: 52.32 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: 1
• Log P: 2.31
• LOG S: -0.01
• 极化表面积: 52.32 Å^2
• 可自由旋转的化学键: 9