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

• ChemBase编号: 399245
• 分子式: C15H23N3O3
• 平均质量: 293.36142
• 单一同位素质量: 293.17394161
• SMILES: C1(C(=O)N(CC2CC2)CCC1)(CN(Cc1oncc1)C)O
• Canonical SMILES: CN(Cc1ccno1)CC1(O)CCCN(C1=O)CC1CC1
• InChI: InChI=1S/C15H23N3O3/c1-17(10-13-5-7-16-21-13)11-15(20)6-2-8-18(14(15)19)9-12-3-4-12/h5,7,12,20H,2-4,6,8-11H2,1H3
• InChIKey: AKLBZDWEPFJKHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclopropylmethyl)-3-hydroxy-3-{[methyl(1,2-oxazol-5-ylmethyl)amino]methyl}piperidin-2-one
• IUPAC传统名: 1-(cyclopropylmethyl)-3-hydroxy-3-{[methyl(1,2-oxazol-5-ylmethyl)amino]methyl}piperidin-2-one
• 别名: 1-(cyclopropylmethyl)-3-hydroxy-3-{[(5-isoxazolylmethyl)(methyl)amino]methyl}-2-piperidinone

理论计算性质

JChem

• Acid pKa: 12.442602
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.1597035
• LogD (pH = 7.4): -0.43269303
• Log P: 0.10176888
• 摩尔折射率: 79.1057 cm^3
• 极化性: 30.344006 Å^3
• 极化表面积: 69.81 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: 5
• 质子供体: 1
• Log P: 0.82
• LOG S: -1.02
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 6