3-hydroxy-3-{[methyl(prop-2-en-1-yl)amino]methyl}-1-{[4-(propan-2-yl)phenyl]methyl}piperidin-2-one

• ChemBase编号: 531832
• 分子式: C20H30N2O2
• 平均质量: 330.4644
• 单一同位素质量: 330.23072821
• SMILES: C1(C(=O)N(Cc2ccc(cc2)C(C)C)CCC1)(CN(CC=C)C)O
• Canonical SMILES: C=CCN(CC1(O)CCCN(C1=O)Cc1ccc(cc1)C(C)C)C
• InChI: InChI=1S/C20H30N2O2/c1-5-12-21(4)15-20(24)11-6-13-22(19(20)23)14-17-7-9-18(10-8-17)16(2)3/h5,7-10,16,24H,1,6,11-15H2,2-4H3
• InChIKey: JRWJDIPLLUKZPM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.442222
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.056398224
• LogD (pH = 7.4): 1.7867235
• Log P: 3.0129042
• 摩尔折射率: 99.1977 cm^3
• 极化性: 38.421307 Å^3
• 极化表面积: 43.78 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: 3
• 质子供体: 1
• Log P: 3.13
• LOG S: -4.28
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 7