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

• ChemBase编号: 371037
• 分子式: C21H31N3O4
• 平均质量: 389.48854
• 单一同位素质量: 389.23145649
• SMILES: C(C1N(Cc2cc(c(cc2)OC)C)CCNC1=O)C(=O)N1CCC(CC1)OC
• Canonical SMILES: COC1CCN(CC1)C(=O)CC1C(=O)NCCN1Cc1ccc(c(c1)C)OC
• InChI: InChI=1S/C21H31N3O4/c1-15-12-16(4-5-19(15)28-3)14-24-11-8-22-21(26)18(24)13-20(25)23-9-6-17(27-2)7-10-23/h4-5,12,17-18H,6-11,13-14H2,1-3H3,(H,22,26)
• InChIKey: LEEITPHYSITLLX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.932024
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.33667773
• LogD (pH = 7.4): 0.489298
• Log P: 0.52213246
• 摩尔折射率: 107.56 cm^3
• 极化性: 41.741943 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: 1.07
• LOG S: -1.12
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 4