(2E)-3-(3,4-dimethoxyphenyl)-N-[2-(4-{[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl}phenoxy)propyl]prop-2-enamide

• ChemBase编号: 713277
• 分子式: C31H38N4O4
• 平均质量: 530.65782
• 单一同位素质量: 530.28930572
• SMILES: N1(Cc2cnccc2)CCN(Cc2ccc(OC(CNC(=O)/C=C/c3cc(c(cc3)OC)OC)C)cc2)CC1
• Canonical SMILES: COc1cc(/C=C/C(=O)NCC(Oc2ccc(cc2)CN2CCN(CC2)Cc2cccnc2)C)ccc1OC
• InChI: InChI=1S/C31H38N4O4/c1-24(20-33-31(36)13-9-25-8-12-29(37-2)30(19-25)38-3)39-28-10-6-26(7-11-28)22-34-15-17-35(18-16-34)23-27-5-4-14-32-21-27/h4-14,19,21,24H,15-18,20,22-23H2,1-3H3,(H,33,36)/b13-9+
• InChIKey: RFQPYXZGIBDXAT-UKTHLTGXSA-N

名称和登记号

名称

• IUPAC标准名: (2E)-3-(3,4-dimethoxyphenyl)-N-[2-(4-{[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl}phenoxy)propyl]prop-2-enamide
• IUPAC传统名: (2E)-3-(3,4-dimethoxyphenyl)-N-[2-(4-{[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl}phenoxy)propyl]prop-2-enamide
• 别名: (2E)-3-(3,4-dimethoxyphenyl)-N-[2-(4-{[4-(3-pyridinylmethyl)-1-piperazinyl]methyl}phenoxy)propyl]acrylamide

理论计算性质

JChem

• Acid pKa: 15.248778
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.2701501
• LogD (pH = 7.4): 3.0133548
• Log P: 3.5934188
• 摩尔折射率: 154.7247 cm^3
• 极化性: 59.791313 Å^3
• 极化表面积: 76.16 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 4.25
• LOG S: -4.15
• 极化表面积: 76.16 Å^2
• 可自由旋转的化学键: 10