3-[(dimethylamino)methyl]-1-{[4-ethoxy-2-methyl-5-(propan-2-yl)phenyl]methyl}piperidin-3-ol

• ChemBase编号: 402059
• 分子式: C21H36N2O2
• 平均质量: 348.52274
• 单一同位素质量: 348.2776784
• SMILES: c1(cc(c(cc1OCC)C)CN1CC(CN(C)C)(O)CCC1)C(C)C
• Canonical SMILES: CCOc1cc(C)c(cc1C(C)C)CN1CCCC(C1)(O)CN(C)C
• InChI: InChI=1S/C21H36N2O2/c1-7-25-20-11-17(4)18(12-19(20)16(2)3)13-23-10-8-9-21(24,15-23)14-22(5)6/h11-12,16,24H,7-10,13-15H2,1-6H3
• InChIKey: IHOXWBYPHWEJRV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(dimethylamino)methyl]-1-{[4-ethoxy-2-methyl-5-(propan-2-yl)phenyl]methyl}piperidin-3-ol
• IUPAC传统名: 3-[(dimethylamino)methyl]-1-[(4-ethoxy-5-isopropyl-2-methylphenyl)methyl]piperidin-3-ol
• 别名: 3-[(dimethylamino)methyl]-1-(4-ethoxy-5-isopropyl-2-methylbenzyl)-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.041819
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3954201
• LogD (pH = 7.4): 1.2755994
• Log P: 3.5900855
• 摩尔折射率: 106.4567 cm^3
• 极化性: 41.430573 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: 3.7
• LOG S: -3.89
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 7