1-(4-{[4-(4-hydroxyphenyl)butan-2-yl]amino}piperidin-1-yl)-2-methylpropan-1-one

• ChemBase编号: 671002
• 分子式: C19H30N2O2
• 平均质量: 318.4537
• 单一同位素质量: 318.23072821
• SMILES: N1(C(=O)C(C)C)CCC(NC(CCc2ccc(cc2)O)C)CC1
• Canonical SMILES: CC(NC1CCN(CC1)C(=O)C(C)C)CCc1ccc(cc1)O
• InChI: InChI=1S/C19H30N2O2/c1-14(2)19(23)21-12-10-17(11-13-21)20-15(3)4-5-16-6-8-18(22)9-7-16/h6-9,14-15,17,20,22H,4-5,10-13H2,1-3H3
• InChIKey: MLEWJWYQKTXLDY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[4-(4-hydroxyphenyl)butan-2-yl]amino}piperidin-1-yl)-2-methylpropan-1-one
• IUPAC传统名: 1-(4-{[4-(4-hydroxyphenyl)butan-2-yl]amino}piperidin-1-yl)-2-methylpropan-1-one
• 别名: 4-{3-[(1-isobutyrylpiperidin-4-yl)amino]butyl}phenol

理论计算性质

JChem

• Acid pKa: 10.040669
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.3575765
• LogD (pH = 7.4): 0.06950709
• Log P: 2.1543357
• 摩尔折射率: 93.9854 cm^3
• 极化性: 36.804947 Å^3
• 极化表面积: 52.57 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: 2
• Log P: 1.1
• LOG S: -1.88
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 6