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

• ChemBase编号: 484868
• 分子式: C18H26N2O3
• 平均质量: 318.41064
• 单一同位素质量: 318.1943427
• SMILES: C1(C(=O)N(Cc2cc(OC)ccc2)CCC1)(CN(CC=C)C)O
• Canonical SMILES: C=CCN(CC1(O)CCCN(C1=O)Cc1cccc(c1)OC)C
• InChI: InChI=1S/C18H26N2O3/c1-4-10-19(2)14-18(22)9-6-11-20(17(18)21)13-15-7-5-8-16(12-15)23-3/h4-5,7-8,12,22H,1,6,9-11,13-14H2,2-3H3
• InChIKey: QJXBWBFUYZNRJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-hydroxy-1-[(3-methoxyphenyl)methyl]-3-{[methyl(prop-2-en-1-yl)amino]methyl}piperidin-2-one
• IUPAC传统名: 3-hydroxy-1-[(3-methoxyphenyl)methyl]-3-{[methyl(prop-2-en-1-yl)amino]methyl}piperidin-2-one
• 别名: 3-{[allyl(methyl)amino]methyl}-3-hydroxy-1-(3-methoxybenzyl)piperidin-2-one

理论计算性质

JChem

• 质子供体: 1
• LogD (pH = 5.5): -1.3462822
• LogD (pH = 7.4): 0.38404313
• Log P: 1.6102237
• 摩尔折射率: 91.4701 cm^3
• 极化性: 35.482647 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 12.442222
• 质子受体: 4

Provided by Chembridge

• 质子供体: 1
• Log P: 1.71
• LOG S: -2.98
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 4