N-({1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-N-methyl-3-(1H-pyrazol-1-yl)benzamide

• ChemBase编号: 503674
• 分子式: C26H32N4O2
• 平均质量: 432.55788
• 单一同位素质量: 432.25252628
• SMILES: C(=O)(N(CC1CN(CCc2c(OC)cccc2)CCC1)C)c1cc(n2nccc2)ccc1
• Canonical SMILES: COc1ccccc1CCN1CCCC(C1)CN(C(=O)c1cccc(c1)n1cccn1)C
• InChI: InChI=1S/C26H32N4O2/c1-28(26(31)23-10-5-11-24(18-23)30-16-7-14-27-30)19-21-8-6-15-29(20-21)17-13-22-9-3-4-12-25(22)32-2/h3-5,7,9-12,14,16,18,21H,6,8,13,15,17,19-20H2,1-2H3
• InChIKey: TTWBRIJJYOULPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-N-methyl-3-(1H-pyrazol-1-yl)benzamide
• IUPAC传统名: N-({1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-N-methyl-3-(pyrazol-1-yl)benzamide
• 别名: N-({1-[2-(2-methoxyphenyl)ethyl]-3-piperidinyl}methyl)-N-methyl-3-(1H-pyrazol-1-yl)benzamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.58087444
• LogD (pH = 7.4): 2.208446
• Log P: 3.7414834
• 摩尔折射率: 129.2926 cm^3
• 极化性: 49.659145 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: 4.58
• LOG S: -4.98
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 7