3-{2-[4-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl}-4-[(3-methoxyphenyl)methyl]piperazin-2-one

• ChemBase编号: 325711
• 分子式: C20H29N3O4
• 平均质量: 375.46196
• 单一同位素质量: 375.21580642
• SMILES: C(C1N(Cc2cc(OC)ccc2)CCNC1=O)C(=O)N1CCC(CC1)CO
• Canonical SMILES: OCC1CCN(CC1)C(=O)CC1C(=O)NCCN1Cc1cccc(c1)OC
• InChI: InChI=1S/C20H29N3O4/c1-27-17-4-2-3-16(11-17)13-23-10-7-21-20(26)18(23)12-19(25)22-8-5-15(14-24)6-9-22/h2-4,11,15,18,24H,5-10,12-14H2,1H3,(H,21,26)
• InChIKey: GUDHWCDOIWMSSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[4-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl}-4-[(3-methoxyphenyl)methyl]piperazin-2-one
• IUPAC传统名: 3-{2-[4-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl}-4-[(3-methoxyphenyl)methyl]piperazin-2-one
• 别名: 3-{2-[4-(hydroxymethyl)-1-piperidinyl]-2-oxoethyl}-4-(3-methoxybenzyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.05205
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.9267948
• LogD (pH = 7.4): -0.1986245
• Log P: -0.17381467
• 摩尔折射率: 102.5856 cm^3
• 极化性: 39.90843 Å^3
• 极化表面积: 82.11 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: 5
• 质子供体: 2
• Log P: -0.54
• LOG S: -2.79
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 6