2-methoxy-6-({3-[methyl(2-phenylethyl)amino]piperidin-1-yl}methyl)phenol

• ChemBase编号: 818918
• 分子式: C22H30N2O2
• 平均质量: 354.4858
• 单一同位素质量: 354.23072821
• SMILES: c1(c(c(OC)ccc1)O)CN1CC(N(CCc2ccccc2)C)CCC1
• Canonical SMILES: COc1cccc(c1O)CN1CCCC(C1)N(CCc1ccccc1)C
• InChI: InChI=1S/C22H30N2O2/c1-23(15-13-18-8-4-3-5-9-18)20-11-7-14-24(17-20)16-19-10-6-12-21(26-2)22(19)25/h3-6,8-10,12,20,25H,7,11,13-17H2,1-2H3
• InChIKey: NNJIUQHNVBUKHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-6-({3-[methyl(2-phenylethyl)amino]piperidin-1-yl}methyl)phenol
• IUPAC传统名: 2-methoxy-6-({3-[methyl(2-phenylethyl)amino]piperidin-1-yl}methyl)phenol
• 别名: 2-methoxy-6-({3-[methyl(2-phenylethyl)amino]-1-piperidinyl}methyl)phenol

理论计算性质

JChem

• Acid pKa: 5.7357965
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.07893547
• LogD (pH = 7.4): 1.5765787
• Log P: 2.8594084
• 摩尔折射率: 107.6427 cm^3
• 极化性: 41.892937 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: 4.09
• LOG S: -2.5
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 6