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

• ChemBase编号: 402169
• 分子式: C25H30N4O3
• 平均质量: 434.5307
• 单一同位素质量: 434.23179084
• SMILES: n1(nccc1)c1ccc(CN2CC(CNC(=O)COc3c(OC)cccc3)CCC2)cc1
• Canonical SMILES: COc1ccccc1OCC(=O)NCC1CCCN(C1)Cc1ccc(cc1)n1cccn1
• InChI: InChI=1S/C25H30N4O3/c1-31-23-7-2-3-8-24(23)32-19-25(30)26-16-21-6-4-14-28(18-21)17-20-9-11-22(12-10-20)29-15-5-13-27-29/h2-3,5,7-13,15,21H,4,6,14,16-19H2,1H3,(H,26,30)
• InChIKey: PQWLPAAZSBRIKI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.171242
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.27970886
• LogD (pH = 7.4): 1.3392085
• Log P: 2.8918753
• 摩尔折射率: 124.9325 cm^3
• 极化性: 48.77442 Å^3
• 极化表面积: 68.62 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: 6
• 质子供体: 1
• Log P: 3.08
• LOG S: -4.12
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 8