N-cyclopropyl-4-methoxy-2-({1-[4-(1H-pyrazol-1-yl)butan-2-yl]piperidin-4-yl}oxy)benzamide

• ChemBase编号: 824919
• 分子式: C23H32N4O3
• 平均质量: 412.52518
• 单一同位素质量: 412.2474409
• SMILES: c1(C(=O)NC2CC2)c(cc(cc1)OC)OC1CCN(CC1)C(CCn1nccc1)C
• Canonical SMILES: COc1ccc(c(c1)OC1CCN(CC1)C(CCn1cccn1)C)C(=O)NC1CC1
• InChI: InChI=1S/C23H32N4O3/c1-17(8-15-27-12-3-11-24-27)26-13-9-19(10-14-26)30-22-16-20(29-2)6-7-21(22)23(28)25-18-4-5-18/h3,6-7,11-12,16-19H,4-5,8-10,13-15H2,1-2H3,(H,25,28)
• InChIKey: XUGMHHBDENHUAC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.335774
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3116062
• LogD (pH = 7.4): 0.23919155
• Log P: 1.930706
• 摩尔折射率: 127.8984 cm^3
• 极化性: 44.850357 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: 2.07
• LOG S: -4.31
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 8