2-{[(1-ethylpiperidin-4-yl)methyl](methyl)amino}-1-phenylethan-1-ol

• ChemBase编号: 409044
• 分子式: C17H28N2O
• 平均质量: 276.41702
• 单一同位素质量: 276.22016353
• SMILES: N1(CCC(CN(CC(c2ccccc2)O)C)CC1)CC
• Canonical SMILES: CCN1CCC(CC1)CN(CC(c1ccccc1)O)C
• InChI: InChI=1S/C17H28N2O/c1-3-19-11-9-15(10-12-19)13-18(2)14-17(20)16-7-5-4-6-8-16/h4-8,15,17,20H,3,9-14H2,1-2H3
• InChIKey: PAPGBXXIOWRPRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(1-ethylpiperidin-4-yl)methyl](methyl)amino}-1-phenylethan-1-ol
• IUPAC传统名: 2-{[(1-ethylpiperidin-4-yl)methyl](methyl)amino}-1-phenylethanol
• 别名: 2-[[(1-ethyl-4-piperidinyl)methyl](methyl)amino]-1-phenylethanol

理论计算性质

JChem

• Acid pKa: 14.112386
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -4.372377
• LogD (pH = 7.4): -1.5677663
• Log P: 2.1285224
• 摩尔折射率: 85.5809 cm^3
• 极化性: 33.55796 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: 2.38
• LOG S: -1.39
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 5