3-[(dimethylamino)methyl]-3-hydroxy-1-[(3-methoxyphenyl)methyl]piperidin-2-one

• ChemBase编号: 822432
• 分子式: C16H24N2O3
• 平均质量: 292.37336
• 单一同位素质量: 292.17869264
• SMILES: C1(C(=O)N(Cc2cc(OC)ccc2)CCC1)(CN(C)C)O
• Canonical SMILES: COc1cccc(c1)CN1CCCC(C1=O)(O)CN(C)C
• InChI: InChI=1S/C16H24N2O3/c1-17(2)12-16(20)8-5-9-18(15(16)19)11-13-6-4-7-14(10-13)21-3/h4,6-7,10,20H,5,8-9,11-12H2,1-3H3
• InChIKey: WVHGYTFFCKFQIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(dimethylamino)methyl]-3-hydroxy-1-[(3-methoxyphenyl)methyl]piperidin-2-one
• IUPAC传统名: 3-[(dimethylamino)methyl]-3-hydroxy-1-[(3-methoxyphenyl)methyl]piperidin-2-one
• 别名: 3-[(dimethylamino)methyl]-3-hydroxy-1-(3-methoxybenzyl)-2-piperidinone

理论计算性质

JChem

• Acid pKa: 12.444662
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.2866967
• LogD (pH = 7.4): -0.66321945
• Log P: 0.87897384
• 摩尔折射率: 82.3074 cm^3
• 极化性: 32.043438 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.6
• LOG S: -0.95
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 3