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

• ChemBase编号: 739503
• 分子式: C20H29N3O4
• 平均质量: 375.46196
• 单一同位素质量: 375.21580642
• SMILES: C(C1N(Cc2c(OC)cccc2)CCNC1=O)C(=O)N1CCC(CC1)OC
• Canonical SMILES: COC1CCN(CC1)C(=O)CC1C(=O)NCCN1Cc1ccccc1OC
• InChI: InChI=1S/C20H29N3O4/c1-26-16-7-10-22(11-8-16)19(24)13-17-20(25)21-9-12-23(17)14-15-5-3-4-6-18(15)27-2/h3-6,16-17H,7-14H2,1-2H3,(H,21,25)
• InChIKey: XPNXTLRUCUJWSZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.985889
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.6355237
• LogD (pH = 7.4): -0.009556309
• Log P: 0.008711081
• 摩尔折射率: 102.5188 cm^3
• 极化性: 39.979782 Å^3
• 极化表面积: 71.11 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: 1
• Log P: 0.57
• LOG S: -0.28
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 4