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

• ChemBase编号: 636206
• 分子式: C25H33N3O2
• 平均质量: 407.54842
• 单一同位素质量: 407.25727731
• SMILES: N1(C(=O)c2cc(c(cc2)OC)C)CC(N2CCN(c3c(C)cccc3)CC2)CCC1
• Canonical SMILES: COc1ccc(cc1C)C(=O)N1CCCC(C1)N1CCN(CC1)c1ccccc1C
• InChI: InChI=1S/C25H33N3O2/c1-19-7-4-5-9-23(19)27-15-13-26(14-16-27)22-8-6-12-28(18-22)25(29)21-10-11-24(30-3)20(2)17-21/h4-5,7,9-11,17,22H,6,8,12-16,18H2,1-3H3
• InChIKey: JKOGNOBPWWQKOR-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-methylphenyl)piperazine
• IUPAC传统名: 1-[1-(4-methoxy-3-methylbenzoyl)piperidin-3-yl]-4-(2-methylphenyl)piperazine
• 别名: 1-[1-(4-methoxy-3-methylbenzoyl)-3-piperidinyl]-4-(2-methylphenyl)piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2704954
• LogD (pH = 7.4): 3.9468775
• Log P: 4.362859
• 摩尔折射率: 123.2543 cm^3
• 极化性: 46.590878 Å^3
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.88
• LOG S: -4.97
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 3