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

• ChemBase编号: 419317
• 分子式: C24H33N3O3
• 平均质量: 411.53712
• 单一同位素质量: 411.25219193
• SMILES: C(=O)(N1CCC(CC1)Oc1ccc(C(=O)N2CCN(CC3CC3)CC2)cc1)C1CC1
• Canonical SMILES: O=C(c1ccc(cc1)OC1CCN(CC1)C(=O)C1CC1)N1CCN(CC1)CC1CC1
• InChI: InChI=1S/C24H33N3O3/c28-23(19-3-4-19)26-11-9-22(10-12-26)30-21-7-5-20(6-8-21)24(29)27-15-13-25(14-16-27)17-18-1-2-18/h5-8,18-19,22H,1-4,9-17H2
• InChIKey: QDBZLEJTSMGXKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]benzoyl}-4-(cyclopropylmethyl)piperazine
• IUPAC传统名: 1-{4-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]benzoyl}-4-(cyclopropylmethyl)piperazine
• 别名: 1-(4-{[1-(cyclopropylcarbonyl)-4-piperidinyl]oxy}benzoyl)-4-(cyclopropylmethyl)piperazine

理论计算性质

JChem

• 质子供体: 0
• LogD (pH = 5.5): -0.29471558
• LogD (pH = 7.4): 1.3733964
• Log P: 1.7747605
• 摩尔折射率: 116.5066 cm^3
• 极化性: 44.965706 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 4

Provided by Chembridge

• 质子供体: 0
• Log P: 1.42
• LOG S: -2.81
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4