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

• ChemBase编号: 533922
• 分子式: C22H30N2O2
• 平均质量: 354.4858
• 单一同位素质量: 354.23072821
• SMILES: N1(CC(N(CCc2ccccc2)C)CCC1)Cc1cc(c(cc1)O)OC
• Canonical SMILES: COc1cc(ccc1O)CN1CCCC(C1)N(CCc1ccccc1)C
• InChI: InChI=1S/C22H30N2O2/c1-23(14-12-18-7-4-3-5-8-18)20-9-6-13-24(17-20)16-19-10-11-21(25)22(15-19)26-2/h3-5,7-8,10-11,15,20,25H,6,9,12-14,16-17H2,1-2H3
• InChIKey: INLJMEBAZMIZQM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.118277
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.39952108
• LogD (pH = 7.4): 1.7162164
• Log P: 3.4607773
• 摩尔折射率: 107.6427 cm^3
• 极化性: 41.892696 Å^3
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.14
• LOG S: -2.75
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 6