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

• ChemBase编号: 697143
• 分子式: C23H35N5O2
• 平均质量: 413.5563
• 单一同位素质量: 413.27907539
• SMILES: C(=O)(Cn1nccc1)N(CC1CN(Cc2c(OC)cccc2)CCC1)CCN(C)C
• Canonical SMILES: COc1ccccc1CN1CCCC(C1)CN(C(=O)Cn1cccn1)CCN(C)C
• InChI: InChI=1S/C23H35N5O2/c1-25(2)14-15-27(23(29)19-28-13-7-11-24-28)17-20-8-6-12-26(16-20)18-21-9-4-5-10-22(21)30-3/h4-5,7,9-11,13,20H,6,8,12,14-19H2,1-3H3
• InChIKey: HGVWYCNPBDSAMC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -4.036793
• LogD (pH = 7.4): -0.5196339
• Log P: 1.6339086
• 摩尔折射率: 131.9268 cm^3
• 极化性: 46.71874 Å^3
• 极化表面积: 53.84 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.72
• LOG S: -1.01
• 极化表面积: 53.84 Å^2
• 可自由旋转的化学键: 8