3-hydroxy-3-{[methyl(1,2-oxazol-3-ylmethyl)amino]methyl}-1-{[4-(propan-2-yl)phenyl]methyl}piperidin-2-one

• ChemBase编号: 837345
• 分子式: C21H29N3O3
• 平均质量: 371.47326
• 单一同位素质量: 371.2208918
• SMILES: C1(C(=O)N(Cc2ccc(cc2)C(C)C)CCC1)(CN(Cc1nocc1)C)O
• Canonical SMILES: CN(CC1(O)CCCN(C1=O)Cc1ccc(cc1)C(C)C)Cc1nocc1
• InChI: InChI=1S/C21H29N3O3/c1-16(2)18-7-5-17(6-8-18)13-24-11-4-10-21(26,20(24)25)15-23(3)14-19-9-12-27-22-19/h5-9,12,16,26H,4,10-11,13-15H2,1-3H3
• InChIKey: FFTGZZBUIXUKGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-hydroxy-3-{[methyl(1,2-oxazol-3-ylmethyl)amino]methyl}-1-{[4-(propan-2-yl)phenyl]methyl}piperidin-2-one
• IUPAC传统名: 3-hydroxy-1-[(4-isopropylphenyl)methyl]-3-{[methyl(1,2-oxazol-3-ylmethyl)amino]methyl}piperidin-2-one
• 别名: 3-hydroxy-1-(4-isopropylbenzyl)-3-{[(isoxazol-3-ylmethyl)(methyl)amino]methyl}piperidin-2-one

理论计算性质

JChem

• Acid pKa: 12.441034
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8943964
• LogD (pH = 7.4): 2.2916455
• Log P: 2.4521446
• 摩尔折射率: 105.5674 cm^3
• 极化性: 40.547516 Å^3
• 极化表面积: 69.81 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: 5
• 质子供体: 1
• Log P: 1.99
• LOG S: -3.61
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 7