1-({3-[(1-cyclohexanecarbonylpiperidin-4-yl)oxy]phenyl}methyl)-4-(pyridin-2-yl)piperazine

• ChemBase编号: 683978
• 分子式: C28H38N4O2
• 平均质量: 462.62692
• 单一同位素质量: 462.29947648
• SMILES: N1(C(=O)C2CCCCC2)CCC(Oc2cc(CN3CCN(c4ncccc4)CC3)ccc2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)Oc1cccc(c1)CN1CCN(CC1)c1ccccn1)C1CCCCC1
• InChI: InChI=1S/C28H38N4O2/c33-28(24-8-2-1-3-9-24)32-15-12-25(13-16-32)34-26-10-6-7-23(21-26)22-30-17-19-31(20-18-30)27-11-4-5-14-29-27/h4-7,10-11,14,21,24-25H,1-3,8-9,12-13,15-20,22H2
• InChIKey: QCJOSQVVKRQNCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({3-[(1-cyclohexanecarbonylpiperidin-4-yl)oxy]phenyl}methyl)-4-(pyridin-2-yl)piperazine
• IUPAC传统名: 1-({3-[(1-cyclohexanecarbonylpiperidin-4-yl)oxy]phenyl}methyl)-4-(pyridin-2-yl)piperazine
• 别名: 1-(3-{[1-(cyclohexylcarbonyl)-4-piperidinyl]oxy}benzyl)-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): 2.1638741
• LogD (pH = 7.4): 3.9260037
• Log P: 4.2391987
• 摩尔折射率: 136.6936 cm^3
• 极化性: 52.696934 Å^3
• 极化表面积: 48.91 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.37
• LOG S: -4.93
• 极化表面积: 48.91 Å^2
• 可自由旋转的化学键: 6