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

• ChemBase编号: 764980
• 分子式: C17H25N3O3
• 平均质量: 319.3987
• 单一同位素质量: 319.18959168
• SMILES: N1(C(=O)CN(CC2(CCNC2)O)CC1)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CN1CCN(CC1=O)CC1(O)CNCC1
• InChI: InChI=1S/C17H25N3O3/c1-23-15-4-2-3-14(9-15)10-20-8-7-19(11-16(20)21)13-17(22)5-6-18-12-17/h2-4,9,18,22H,5-8,10-13H2,1H3
• InChIKey: QLALSCHKJRPKKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3-hydroxypyrrolidin-3-yl)methyl]-1-[(3-methoxyphenyl)methyl]piperazin-2-one
• IUPAC传统名: 4-[(3-hydroxypyrrolidin-3-yl)methyl]-1-[(3-methoxyphenyl)methyl]piperazin-2-one
• 别名: 4-[(3-hydroxypyrrolidin-3-yl)methyl]-1-(3-methoxybenzyl)piperazin-2-one

理论计算性质

JChem

• Acid pKa: 14.015258
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.9481635
• LogD (pH = 7.4): -3.4210637
• Log P: -0.47869566
• 摩尔折射率: 88.268 cm^3
• 极化性: 34.68597 Å^3
• 极化表面积: 65.04 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: 2
• Log P: 0.21
• LOG S: -3.02
• 极化表面积: 65.04 Å^2
• 可自由旋转的化学键: 5