2-chloro-4-({3-[methyl(2-phenylethyl)amino]piperidin-1-yl}methyl)phenol

• ChemBase编号: 561639
• 分子式: C21H27ClN2O
• 平均质量: 358.90488
• 单一同位素质量: 358.18119117
• SMILES: N1(CC(N(CCc2ccccc2)C)CCC1)Cc1cc(c(cc1)O)Cl
• Canonical SMILES: CN(C1CCCN(C1)Cc1ccc(c(c1)Cl)O)CCc1ccccc1
• InChI: InChI=1S/C21H27ClN2O/c1-23(13-11-17-6-3-2-4-7-17)19-8-5-12-24(16-19)15-18-9-10-21(25)20(22)14-18/h2-4,6-7,9-10,14,19,25H,5,8,11-13,15-16H2,1H3
• InChIKey: MYJIJJSZGSSCMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-4-({3-[methyl(2-phenylethyl)amino]piperidin-1-yl}methyl)phenol
• IUPAC传统名: 2-chloro-4-({3-[methyl(2-phenylethyl)amino]piperidin-1-yl}methyl)phenol
• 别名: 2-chloro-4-({3-[methyl(2-phenylethyl)amino]-1-piperidinyl}methyl)phenol

理论计算性质

JChem

• Acid pKa: 7.9168663
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.399027
• LogD (pH = 7.4): 2.8746798
• Log P: 3.3955646
• 摩尔折射率: 105.9843 cm^3
• 极化性: 41.241043 Å^3
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.97
• LOG S: -3.4
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 6