N-({1-[(3-cyclohexyl-1H-pyrazol-4-yl)methyl]piperidin-3-yl}methyl)-2-(2-methoxyphenoxy)acetamide

• ChemBase编号: 562705
• 分子式: C25H36N4O3
• 平均质量: 440.57834
• 单一同位素质量: 440.27874103
• SMILES: c1(c(n[nH]c1)C1CCCCC1)CN1CC(CNC(=O)COc2c(OC)cccc2)CCC1
• Canonical SMILES: COc1ccccc1OCC(=O)NCC1CCCN(C1)Cc1c[nH]nc1C1CCCCC1
• InChI: InChI=1S/C25H36N4O3/c1-31-22-11-5-6-12-23(22)32-18-24(30)26-14-19-8-7-13-29(16-19)17-21-15-27-28-25(21)20-9-3-2-4-10-20/h5-6,11-12,15,19-20H,2-4,7-10,13-14,16-18H2,1H3,(H,26,30)(H,27,28)
• InChIKey: AUMCAURRWMBFNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(3-cyclohexyl-1H-pyrazol-4-yl)methyl]piperidin-3-yl}methyl)-2-(2-methoxyphenoxy)acetamide
• IUPAC传统名: N-({1-[(3-cyclohexyl-1H-pyrazol-4-yl)methyl]piperidin-3-yl}methyl)-2-(2-methoxyphenoxy)acetamide
• 别名: N-({1-[(3-cyclohexyl-1H-pyrazol-4-yl)methyl]-3-piperidinyl}methyl)-2-(2-methoxyphenoxy)acetamide

理论计算性质

JChem

• Acid pKa: 14.551515
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.61601096
• LogD (pH = 7.4): 2.3863976
• Log P: 3.355113
• 摩尔折射率: 126.0519 cm^3
• 极化性: 48.743954 Å^3
• 极化表面积: 79.48 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.46
• LOG S: -4.02
• 极化表面积: 79.48 Å^2
• 可自由旋转的化学键: 8