1-{4-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]benzoyl}-4-(2-methylphenyl)piperazine

• ChemBase编号: 339310
• 分子式: C27H33N3O3
• 平均质量: 447.56922
• 单一同位素质量: 447.25219193
• SMILES: C(=O)(N1CCC(CC1)Oc1ccc(C(=O)N2CCN(c3c(C)cccc3)CC2)cc1)C1CC1
• Canonical SMILES: O=C(N1CCC(CC1)Oc1ccc(cc1)C(=O)N1CCN(CC1)c1ccccc1C)C1CC1
• InChI: InChI=1S/C27H33N3O3/c1-20-4-2-3-5-25(20)28-16-18-30(19-17-28)27(32)22-8-10-23(11-9-22)33-24-12-14-29(15-13-24)26(31)21-6-7-21/h2-5,8-11,21,24H,6-7,12-19H2,1H3
• InChIKey: VEHHRWWHCSYQKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]benzoyl}-4-(2-methylphenyl)piperazine
• IUPAC传统名: 1-{4-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]benzoyl}-4-(2-methylphenyl)piperazine
• 别名: 1-(4-{[1-(cyclopropylcarbonyl)-4-piperidinyl]oxy}benzoyl)-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): 3.3930154
• LogD (pH = 7.4): 3.3986526
• Log P: 3.3987248
• 摩尔折射率: 130.1043 cm^3
• 极化性: 49.296955 Å^3
• 极化表面积: 53.09 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: 3
• 质子供体: 0
• Log P: 1.68
• LOG S: -5.52
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 5