3-{1-[2-(2-methoxyphenoxy)acetyl]piperidin-3-yl}-1-(4-methylpiperazin-1-yl)propan-1-one

• ChemBase编号: 413741
• 分子式: C22H33N3O4
• 平均质量: 403.51512
• 单一同位素质量: 403.24710655
• SMILES: N1(C(=O)COc2c(OC)cccc2)CC(CCC(=O)N2CCN(CC2)C)CCC1
• Canonical SMILES: COc1ccccc1OCC(=O)N1CCCC(C1)CCC(=O)N1CCN(CC1)C
• InChI: InChI=1S/C22H33N3O4/c1-23-12-14-24(15-13-23)21(26)10-9-18-6-5-11-25(16-18)22(27)17-29-20-8-4-3-7-19(20)28-2/h3-4,7-8,18H,5-6,9-17H2,1-2H3
• InChIKey: TWUAFVREKJILJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[2-(2-methoxyphenoxy)acetyl]piperidin-3-yl}-1-(4-methylpiperazin-1-yl)propan-1-one
• IUPAC传统名: 3-{1-[2-(2-methoxyphenoxy)acetyl]piperidin-3-yl}-1-(4-methylpiperazin-1-yl)propan-1-one
• 别名: 1-(3-{1-[(2-methoxyphenoxy)acetyl]-3-piperidinyl}propanoyl)-4-methylpiperazine

理论计算性质

JChem

• Acid pKa: 16.57971
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.5169457
• LogD (pH = 7.4): 0.8852393
• Log P: 1.0480597
• 摩尔折射率: 111.8313 cm^3
• 极化性: 43.644207 Å^3
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.36
• LOG S: -0.78
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 6