5-chloro-2-methoxy-4-({[(1-methylpiperidin-4-yl)methyl](2-phenylethyl)amino}methyl)phenol

• ChemBase编号: 611248
• 分子式: C23H31ClN2O2
• 平均质量: 402.95744
• 单一同位素质量: 402.20740592
• SMILES: c1(c(cc(c(c1)OC)O)Cl)CN(CC1CCN(CC1)C)CCc1ccccc1
• Canonical SMILES: COc1cc(CN(CC2CCN(CC2)C)CCc2ccccc2)c(cc1O)Cl
• InChI: InChI=1S/C23H31ClN2O2/c1-25-11-8-19(9-12-25)16-26(13-10-18-6-4-3-5-7-18)17-20-14-23(28-2)22(27)15-21(20)24/h3-7,14-15,19,27H,8-13,16-17H2,1-2H3
• InChIKey: MABNDKKJINQMPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-2-methoxy-4-({[(1-methylpiperidin-4-yl)methyl](2-phenylethyl)amino}methyl)phenol
• IUPAC传统名: 5-chloro-2-methoxy-4-({[(1-methylpiperidin-4-yl)methyl](2-phenylethyl)amino}methyl)phenol
• 别名: 5-chloro-2-methoxy-4-{[[(1-methyl-4-piperidinyl)methyl](2-phenylethyl)amino]methyl}phenol

理论计算性质

JChem

• Acid pKa: 8.99344
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5876827
• LogD (pH = 7.4): 1.5651683
• Log P: 3.673882
• 摩尔折射率: 117.4863 cm^3
• 极化性: 45.573174 Å^3
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.7
• LOG S: -3.0
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 7