N-cyclopropyl-4-methoxy-2-({1-[3-(1H-pyrazol-1-yl)propyl]piperidin-4-yl}oxy)benzamide

• ChemBase编号: 422591
• 分子式: C22H30N4O3
• 平均质量: 398.4986
• 单一同位素质量: 398.23179084
• SMILES: c1(C(=O)NC2CC2)c(cc(cc1)OC)OC1CCN(CC1)CCCn1nccc1
• Canonical SMILES: COc1ccc(c(c1)OC1CCN(CC1)CCCn1cccn1)C(=O)NC1CC1
• InChI: InChI=1S/C22H30N4O3/c1-28-19-6-7-20(22(27)24-17-4-5-17)21(16-19)29-18-8-14-25(15-9-18)11-3-13-26-12-2-10-23-26/h2,6-7,10,12,16-18H,3-5,8-9,11,13-15H2,1H3,(H,24,27)
• InChIKey: QOSCXCWCTVJRBE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 摩尔折射率: 123.4796 cm^3
• 极化性: 43.011303 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
• Acid pKa: 14.335773
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.6019346
• LogD (pH = 7.4): 0.056588862
• Log P: 1.514131

Provided by Chembridge

• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 6
• 质子供体: 1
• Log P: 1.76
• LOG S: -4.4