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

• ChemBase编号: 761068
• 分子式: C18H26N2O2
• 平均质量: 302.41124
• 单一同位素质量: 302.19942808
• SMILES: C1(C(=O)N(Cc2cc(ccc2)C)CCC1)(CN(CC=C)C)O
• Canonical SMILES: C=CCN(CC1(O)CCCN(C1=O)Cc1cccc(c1)C)C
• InChI: InChI=1S/C18H26N2O2/c1-4-10-19(3)14-18(22)9-6-11-20(17(18)21)13-16-8-5-7-15(2)12-16/h4-5,7-8,12,22H,1,6,9-11,13-14H2,2-3H3
• InChIKey: VJYNHUVHJJBVDR-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-[(3-methylphenyl)methyl]piperidin-2-one
• IUPAC传统名: 3-hydroxy-3-{[methyl(prop-2-en-1-yl)amino]methyl}-1-[(3-methylphenyl)methyl]piperidin-2-one
• 别名: 3-{[allyl(methyl)amino]methyl}-3-hydroxy-1-(3-methylbenzyl)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): -0.67518955
• LogD (pH = 7.4): 1.0551357
• Log P: 2.2813163
• 摩尔折射率: 90.0481 cm^3
• 极化性: 34.73496 Å^3
• 极化表面积: 43.78 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: 3
• 质子供体: 1
• Log P: 2.26
• LOG S: -3.34
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 6