1-[1-(4-methoxy-3-methylbenzoyl)piperidin-3-yl]-4-(2-methoxyphenyl)piperazine

• ChemBase编号: 516542
• 分子式: C25H33N3O3
• 平均质量: 423.54782
• 单一同位素质量: 423.25219193
• SMILES: N1(C(=O)c2cc(c(cc2)OC)C)CC(N2CCN(c3c(OC)cccc3)CC2)CCC1
• Canonical SMILES: COc1ccc(cc1C)C(=O)N1CCCC(C1)N1CCN(CC1)c1ccccc1OC
• InChI: InChI=1S/C25H33N3O3/c1-19-17-20(10-11-23(19)30-2)25(29)28-12-6-7-21(18-28)26-13-15-27(16-14-26)22-8-4-5-9-24(22)31-3/h4-5,8-11,17,21H,6-7,12-16,18H2,1-3H3
• InChIKey: LHUMSGCFKZVANR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(4-methoxy-3-methylbenzoyl)piperidin-3-yl]-4-(2-methoxyphenyl)piperazine
• IUPAC传统名: 1-[1-(4-methoxy-3-methylbenzoyl)piperidin-3-yl]-4-(2-methoxyphenyl)piperazine
• 别名: 1-[1-(4-methoxy-3-methylbenzoyl)-3-piperidinyl]-4-(2-methoxyphenyl)piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.85826
• LogD (pH = 7.4): 3.421436
• Log P: 3.691766
• 摩尔折射率: 124.6763 cm^3
• 极化性: 47.338253 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: 3.41
• LOG S: -4.17
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 3