N-[2-(dimethylamino)ethyl]-N-methyl-3-({1-[3-(1H-pyrazol-1-yl)propanoyl]piperidin-4-yl}oxy)benzamide

• ChemBase编号: 396639
• 分子式: C23H33N5O3
• 平均质量: 427.53982
• 单一同位素质量: 427.25833994
• SMILES: C(=O)(c1cc(OC2CCN(C(=O)CCn3nccc3)CC2)ccc1)N(CCN(C)C)C
• Canonical SMILES: CN(CCN(C(=O)c1cccc(c1)OC1CCN(CC1)C(=O)CCn1cccn1)C)C
• InChI: InChI=1S/C23H33N5O3/c1-25(2)16-17-26(3)23(30)19-6-4-7-21(18-19)31-20-8-13-27(14-9-20)22(29)10-15-28-12-5-11-24-28/h4-7,11-12,18,20H,8-10,13-17H2,1-3H3
• InChIKey: GBOFGMAZUQBVOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-N-methyl-3-({1-[3-(1H-pyrazol-1-yl)propanoyl]piperidin-4-yl}oxy)benzamide
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-N-methyl-3-({1-[3-(pyrazol-1-yl)propanoyl]piperidin-4-yl}oxy)benzamide
• 别名: N-[2-(dimethylamino)ethyl]-N-methyl-3-({1-[3-(1H-pyrazol-1-yl)propanoyl]-4-piperidinyl}oxy)benzamide

理论计算性质

JChem

• LogD (pH = 5.5): -2.1294677
• LogD (pH = 7.4): -0.37402353
• Log P: 0.7253596
• 摩尔折射率: 132.2361 cm^3
• 极化性: 46.19377 Å^3
• 极化表面积: 70.91 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0

Provided by Chembridge

• Log P: 0.94
• LOG S: -2.21
• 极化表面积: 70.91 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 6
• 质子供体: 0