2-cyclopentyl-1-{4-[4-({methyl[(1-methyl-1H-pyrazol-4-yl)methyl]amino}methyl)phenoxy]piperidin-1-yl}ethan-1-one

• ChemBase编号: 313732
• 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)CC3CCCC3)CC2)cc1)C
• Canonical SMILES: CN(Cc1cnn(c1)C)Cc1ccc(cc1)OC1CCN(CC1)C(=O)CC1CCCC1
• InChI: InChI=1S/C25H36N4O2/c1-27(18-22-16-26-28(2)19-22)17-21-7-9-23(10-8-21)31-24-11-13-29(14-12-24)25(30)15-20-5-3-4-6-20/h7-10,16,19-20,24H,3-6,11-15,17-18H2,1-2H3
• InChIKey: VZRGJKMHFAJFRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopentyl-1-{4-[4-({methyl[(1-methyl-1H-pyrazol-4-yl)methyl]amino}methyl)phenoxy]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-cyclopentyl-1-{4-[4-({methyl[(1-methylpyrazol-4-yl)methyl]amino}methyl)phenoxy]piperidin-1-yl}ethanone
• 别名: (4-{[1-(cyclopentylacetyl)-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): 0.74032587
• LogD (pH = 7.4): 2.4718843
• Log P: 3.02054
• 摩尔折射率: 135.4785 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: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.13
• LOG S: -4.12
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 8