2-methoxy-N-[2-(4-{[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl}phenoxy)propyl]acetamide

• ChemBase编号: 764531
• 分子式: C23H32N4O3
• 平均质量: 412.52518
• 单一同位素质量: 412.2474409
• SMILES: N1(Cc2cnccc2)CCN(Cc2ccc(OC(CNC(=O)COC)C)cc2)CC1
• Canonical SMILES: COCC(=O)NCC(Oc1ccc(cc1)CN1CCN(CC1)Cc1cccnc1)C
• InChI: InChI=1S/C23H32N4O3/c1-19(14-25-23(28)18-29-2)30-22-7-5-20(6-8-22)16-26-10-12-27(13-11-26)17-21-4-3-9-24-15-21/h3-9,15,19H,10-14,16-18H2,1-2H3,(H,25,28)
• InChIKey: VQMCQDVBSKIZIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-N-[2-(4-{[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl}phenoxy)propyl]acetamide
• IUPAC传统名: 2-methoxy-N-[2-(4-{[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl}phenoxy)propyl]acetamide
• 别名: 2-methoxy-N-[2-(4-{[4-(3-pyridinylmethyl)-1-piperazinyl]methyl}phenoxy)propyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.916737
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.9480604
• LogD (pH = 7.4): 0.79514366
• Log P: 1.3752079
• 摩尔折射率: 117.8355 cm^3
• 极化性: 46.016613 Å^3
• 极化表面积: 66.93 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.03
• LOG S: -0.93
• 极化表面积: 66.93 Å^2
• 可自由旋转的化学键: 9