4-[2-(3-hydroxypiperidin-1-yl)acetyl]-1-[(3-methoxyphenyl)methyl]piperazin-2-one

• ChemBase编号: 743261
• 分子式: C19H27N3O4
• 平均质量: 361.43538
• 单一同位素质量: 361.20015636
• SMILES: N1(C(=O)CN2CC(O)CCC2)CC(=O)N(Cc2cc(OC)ccc2)CC1
• Canonical SMILES: COc1cccc(c1)CN1CCN(CC1=O)C(=O)CN1CCCC(C1)O
• InChI: InChI=1S/C19H27N3O4/c1-26-17-6-2-4-15(10-17)11-21-8-9-22(14-19(21)25)18(24)13-20-7-3-5-16(23)12-20/h2,4,6,10,16,23H,3,5,7-9,11-14H2,1H3
• InChIKey: JIYWQOZMRLMGPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(3-hydroxypiperidin-1-yl)acetyl]-1-[(3-methoxyphenyl)methyl]piperazin-2-one
• IUPAC传统名: 4-[2-(3-hydroxypiperidin-1-yl)acetyl]-1-[(3-methoxyphenyl)methyl]piperazin-2-one
• 别名: 4-[(3-hydroxy-1-piperidinyl)acetyl]-1-(3-methoxybenzyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.885602
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.897909
• LogD (pH = 7.4): -0.5437998
• Log P: -0.40230545
• 摩尔折射率: 97.9988 cm^3
• 极化性: 38.07213 Å^3
• 极化表面积: 73.32 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: 5
• 质子供体: 1
• Log P: 0.47
• LOG S: -2.24
• 极化表面积: 73.32 Å^2
• 可自由旋转的化学键: 5