4-chloro-2-({[(1-ethylpyrrolidin-2-yl)methyl]({[1-(2-methoxyethyl)piperidin-4-yl]methyl})amino}methyl)phenol

• ChemBase编号: 569872
• 分子式: C23H38ClN3O2
• 平均质量: 424.01972
• 单一同位素质量: 423.26525515
• SMILES: c1(CN(CC2N(CCC2)CC)CC2CCN(CC2)CCOC)c(ccc(c1)Cl)O
• Canonical SMILES: COCCN1CCC(CC1)CN(Cc1cc(Cl)ccc1O)CC1CCCN1CC
• InChI: InChI=1S/C23H38ClN3O2/c1-3-27-10-4-5-22(27)18-26(17-20-15-21(24)6-7-23(20)28)16-19-8-11-25(12-9-19)13-14-29-2/h6-7,15,19,22,28H,3-5,8-14,16-18H2,1-2H3
• InChIKey: RGJOPSQCDWZHPI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.4164624
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.5222278
• LogD (pH = 7.4): 0.10997587
• Log P: 2.0341675
• 摩尔折射率: 122.6779 cm^3
• 极化性: 47.906544 Å^3
• 极化表面积: 39.18 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.47
• LOG S: -1.13
• 极化表面积: 39.18 Å^2
• 可自由旋转的化学键: 8