3-hydroxy-3-({methyl[(5-methylfuran-2-yl)methyl]amino}methyl)-1-[(3-methylphenyl)methyl]piperidin-2-one

• ChemBase编号: 790308
• 分子式: C21H28N2O3
• 平均质量: 356.45862
• 单一同位素质量: 356.20999277
• SMILES: C1(C(=O)N(Cc2cc(ccc2)C)CCC1)(CN(Cc1oc(cc1)C)C)O
• Canonical SMILES: CN(CC1(O)CCCN(C1=O)Cc1cccc(c1)C)Cc1ccc(o1)C
• InChI: InChI=1S/C21H28N2O3/c1-16-6-4-7-18(12-16)13-23-11-5-10-21(25,20(23)24)15-22(3)14-19-9-8-17(2)26-19/h4,6-9,12,25H,5,10-11,13-15H2,1-3H3
• InChIKey: WPSTVHNUTYGOBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-hydroxy-3-({methyl[(5-methylfuran-2-yl)methyl]amino}methyl)-1-[(3-methylphenyl)methyl]piperidin-2-one
• IUPAC传统名: 3-hydroxy-3-({methyl[(5-methylfuran-2-yl)methyl]amino}methyl)-1-[(3-methylphenyl)methyl]piperidin-2-one
• 别名: 3-hydroxy-1-(3-methylbenzyl)-3-({methyl[(5-methyl-2-furyl)methyl]amino}methyl)-2-piperidinone

理论计算性质

Provided by Chembridge

• 质子供体: 1
• Log P: 3.71
• LOG S: -3.25
• 极化表面积: 56.92 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4

JChem

• LogD (pH = 5.5): -0.19719525
• LogD (pH = 7.4): 1.5735902
• Log P: 2.5343475
• 摩尔折射率: 103.0386 cm^3
• 极化性: 39.50971 Å^3
• 极化表面积: 56.92 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 12.441538
• 质子受体: 3
• 质子供体: 1