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

• ChemBase编号: 533397
• 分子式: C26H45N3O3
• 平均质量: 447.6538
• 单一同位素质量: 447.34609232
• SMILES: N1(C(CN(Cc2cc(c(cc2)OCC)CO)CC2CCN(CC2)CCOC)CCC1)CC
• Canonical SMILES: COCCN1CCC(CC1)CN(CC1CCCN1CC)Cc1ccc(c(c1)CO)OCC
• InChI: InChI=1S/C26H45N3O3/c1-4-29-12-6-7-25(29)20-28(18-22-10-13-27(14-11-22)15-16-31-3)19-23-8-9-26(32-5-2)24(17-23)21-30/h8-9,17,22,25,30H,4-7,10-16,18-21H2,1-3H3
• InChIKey: DRTWDTYHXZAMBD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.673598
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -4.788265
• LogD (pH = 7.4): -1.7417134
• Log P: 2.627878
• 摩尔折射率: 133.9199 cm^3
• 极化性: 52.26973 Å^3
• 极化表面积: 48.41 Å^2
• 可自由旋转的化学键: 13
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.45
• LOG S: -0.72
• 极化表面积: 48.41 Å^2
• 可自由旋转的化学键: 9