({4-[(1-cyclohexanecarbonylpiperidin-4-yl)oxy]phenyl}methyl)(methyl)[(1-methyl-1H-pyrazol-4-yl)methyl]amine

• ChemBase编号: 486733
• 分子式: C25H36N4O2
• 平均质量: 424.57894
• 单一同位素质量: 424.28382641
• SMILES: c1(cn(nc1)C)CN(Cc1ccc(OC2CCN(C(=O)C3CCCCC3)CC2)cc1)C
• Canonical SMILES: CN(Cc1cnn(c1)C)Cc1ccc(cc1)OC1CCN(CC1)C(=O)C1CCCCC1
• InChI: InChI=1S/C25H36N4O2/c1-27(18-21-16-26-28(2)19-21)17-20-8-10-23(11-9-20)31-24-12-14-29(15-13-24)25(30)22-6-4-3-5-7-22/h8-11,16,19,22,24H,3-7,12-15,17-18H2,1-2H3
• InChIKey: SXXVMEGKBCDQLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({4-[(1-cyclohexanecarbonylpiperidin-4-yl)oxy]phenyl}methyl)(methyl)[(1-methyl-1H-pyrazol-4-yl)methyl]amine
• IUPAC传统名: ({4-[(1-cyclohexanecarbonylpiperidin-4-yl)oxy]phenyl}methyl)(methyl)[(1-methylpyrazol-4-yl)methyl]amine
• 别名: (4-{[1-(cyclohexylcarbonyl)-4-piperidinyl]oxy}benzyl)methyl[(1-methyl-1H-pyrazol-4-yl)methyl]amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.9962925
• LogD (pH = 7.4): 2.7278514
• Log P: 3.2765071
• 摩尔折射率: 135.5044 cm^3
• 极化性: 48.062683 Å^3
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.07
• LOG S: -3.8
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 7