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

• ChemBase编号: 648849
• 分子式: C25H30N4O3
• 平均质量: 434.5307
• 单一同位素质量: 434.23179084
• SMILES: C(=O)(N1CCC(CC1)Oc1ccc(C(=O)N2CCN(c3ncccc3)CC2)cc1)C1CC1
• Canonical SMILES: O=C(N1CCC(CC1)Oc1ccc(cc1)C(=O)N1CCN(CC1)c1ccccn1)C1CC1
• InChI: InChI=1S/C25H30N4O3/c30-24(19-4-5-19)28-13-10-22(11-14-28)32-21-8-6-20(7-9-21)25(31)29-17-15-27(16-18-29)23-3-1-2-12-26-23/h1-3,6-9,12,19,22H,4-5,10-11,13-18H2
• InChIKey: RVKVOMSJLUYJAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]benzoyl}-4-(pyridin-2-yl)piperazine
• IUPAC传统名: 1-{4-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]benzoyl}-4-(pyridin-2-yl)piperazine
• 别名: 1-(4-{[1-(cyclopropylcarbonyl)-4-piperidinyl]oxy}benzoyl)-4-(2-pyridinyl)piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.3950526
• LogD (pH = 7.4): 2.2201526
• Log P: 2.2620885
• 摩尔折射率: 123.2197 cm^3
• 极化性: 46.641735 Å^3
• 极化表面积: 65.98 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: 0.23
• LOG S: -4.82
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 5