2-methoxy-1-{3-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 616175
• 分子式: C19H29N3O3
• 平均质量: 347.45186
• 单一同位素质量: 347.2208918
• SMILES: N1(C(=O)COC)CC(N2CCN(c3c(OC)cccc3)CC2)CCC1
• Canonical SMILES: COCC(=O)N1CCCC(C1)N1CCN(CC1)c1ccccc1OC
• InChI: InChI=1S/C19H29N3O3/c1-24-15-19(23)22-9-5-6-16(14-22)20-10-12-21(13-11-20)17-7-3-4-8-18(17)25-2/h3-4,7-8,16H,5-6,9-15H2,1-2H3
• InChIKey: LDZZIXNYYUMKOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-1-{3-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-methoxy-1-{3-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-1-yl}ethanone
• 别名: 1-[1-(methoxyacetyl)-3-piperidinyl]-4-(2-methoxyphenyl)piperazine

理论计算性质

JChem

• Acid pKa: 19.822609
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.5218126
• LogD (pH = 7.4): 1.0392935
• Log P: 1.3077198
• 摩尔折射率: 98.9548 cm^3
• 极化性: 38.0587 Å^3
• 极化表面积: 45.25 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: 4
• 质子供体: 0
• Log P: 1.31
• LOG S: -0.73
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 3