1-(2-chlorophenyl)-4-[(4-methoxy-3-{[1-(4-methylbenzoyl)piperidin-3-yl]methoxy}phenyl)methyl]piperazine

• ChemBase编号: 584445
• 分子式: C32H38ClN3O3
• 平均质量: 548.11542
• 单一同位素质量: 547.26016977
• SMILES: N1(C(=O)c2ccc(cc2)C)CC(COc2c(ccc(c2)CN2CCN(c3c(Cl)cccc3)CC2)OC)CCC1
• Canonical SMILES: COc1ccc(cc1OCC1CCCN(C1)C(=O)c1ccc(cc1)C)CN1CCN(CC1)c1ccccc1Cl
• InChI: InChI=1S/C32H38ClN3O3/c1-24-9-12-27(13-10-24)32(37)36-15-5-6-26(22-36)23-39-31-20-25(11-14-30(31)38-2)21-34-16-18-35(19-17-34)29-8-4-3-7-28(29)33/h3-4,7-14,20,26H,5-6,15-19,21-23H2,1-2H3
• InChIKey: RCWPSTAYJGRJBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-chlorophenyl)-4-[(4-methoxy-3-{[1-(4-methylbenzoyl)piperidin-3-yl]methoxy}phenyl)methyl]piperazine
• IUPAC传统名: 1-(2-chlorophenyl)-4-[(4-methoxy-3-{[1-(4-methylbenzoyl)piperidin-3-yl]methoxy}phenyl)methyl]piperazine
• 别名: 1-(2-chlorophenyl)-4-(4-methoxy-3-{[1-(4-methylbenzoyl)-3-piperidinyl]methoxy}benzyl)piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.825883
• LogD (pH = 7.4): 5.983398
• Log P: 6.065038
• 摩尔折射率: 159.0337 cm^3
• 极化性: 60.637413 Å^3
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 5.19
• LOG S: -6.93
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 7