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

• ChemBase编号: 757990
• 分子式: C30H38N4O3
• 平均质量: 502.64772
• 单一同位素质量: 502.2943911
• SMILES: N1(Cc2cnccc2)CCN(Cc2ccc(OC(CNC(=O)CCc3c(OC)cccc3)C)cc2)CC1
• Canonical SMILES: COc1ccccc1CCC(=O)NCC(Oc1ccc(cc1)CN1CCN(CC1)Cc1cccnc1)C
• InChI: InChI=1S/C30H38N4O3/c1-24(20-32-30(35)14-11-27-7-3-4-8-29(27)36-2)37-28-12-9-25(10-13-28)22-33-16-18-34(19-17-33)23-26-6-5-15-31-21-26/h3-10,12-13,15,21,24H,11,14,16-20,22-23H2,1-2H3,(H,32,35)
• InChIKey: WQJNMXBIZXGMQY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.41886
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.3472983
• LogD (pH = 7.4): 3.0905025
• Log P: 3.6705666
• 摩尔折射率: 147.1682 cm^3
• 极化性: 57.448 Å^3
• 极化表面积: 66.93 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: 6
• 质子供体: 1
• Log P: 4.01
• LOG S: -3.65
• 极化表面积: 66.93 Å^2
• 可自由旋转的化学键: 11