3-hydroxy-3-({methyl[(3-methyl-1,2-oxazol-5-yl)methyl]amino}methyl)-1-(3-phenylpropyl)piperidin-2-one

• ChemBase编号: 545120
• 分子式: C21H29N3O3
• 平均质量: 371.47326
• 单一同位素质量: 371.2208918
• SMILES: C1(C(=O)N(CCCc2ccccc2)CCC1)(CN(Cc1onc(c1)C)C)O
• Canonical SMILES: CN(CC1(O)CCCN(C1=O)CCCc1ccccc1)Cc1onc(c1)C
• InChI: InChI=1S/C21H29N3O3/c1-17-14-19(27-22-17)15-23(2)16-21(26)11-7-13-24(20(21)25)12-6-10-18-8-4-3-5-9-18/h3-5,8-9,14,26H,6-7,10-13,15-16H2,1-2H3
• InChIKey: VHKSESINHGNYNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-hydroxy-3-({methyl[(3-methyl-1,2-oxazol-5-yl)methyl]amino}methyl)-1-(3-phenylpropyl)piperidin-2-one
• IUPAC传统名: 3-hydroxy-3-({methyl[(3-methyl-1,2-oxazol-5-yl)methyl]amino}methyl)-1-(3-phenylpropyl)piperidin-2-one
• 别名: 3-hydroxy-3-({methyl[(3-methylisoxazol-5-yl)methyl]amino}methyl)-1-(3-phenylpropyl)piperidin-2-one

理论计算性质

JChem

• Acid pKa: 12.44268
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.3546549
• LogD (pH = 7.4): 1.3731989
• Log P: 1.9102647
• 摩尔折射率: 105.7238 cm^3
• 极化性: 40.54886 Å^3
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.03
• LOG S: -3.64
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 8