2-[(1-cyclopentylpiperidin-4-yl)oxy]-5-methoxy-N-[2-(1H-pyrazol-4-yl)ethyl]benzamide

• ChemBase编号: 758470
• 分子式: C23H32N4O3
• 平均质量: 412.52518
• 单一同位素质量: 412.2474409
• SMILES: c1(c(OC2CCN(CC2)C2CCCC2)ccc(c1)OC)C(=O)NCCc1c[nH]nc1
• Canonical SMILES: COc1ccc(c(c1)C(=O)NCCc1c[nH]nc1)OC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C23H32N4O3/c1-29-20-6-7-22(21(14-20)23(28)24-11-8-17-15-25-26-16-17)30-19-9-12-27(13-10-19)18-4-2-3-5-18/h6-7,14-16,18-19H,2-5,8-13H2,1H3,(H,24,28)(H,25,26)
• InChIKey: KOSWPKUMCBAVFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1-cyclopentylpiperidin-4-yl)oxy]-5-methoxy-N-[2-(1H-pyrazol-4-yl)ethyl]benzamide
• IUPAC传统名: 2-[(1-cyclopentylpiperidin-4-yl)oxy]-5-methoxy-N-[2-(1H-pyrazol-4-yl)ethyl]benzamide
• 别名: 2-[(1-cyclopentyl-4-piperidinyl)oxy]-5-methoxy-N-[2-(1H-pyrazol-4-yl)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 13.620902
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.9420814
• LogD (pH = 7.4): 0.3782991
• Log P: 2.431046
• 摩尔折射率: 117.8788 cm^3
• 极化性: 44.92785 Å^3
• 极化表面积: 79.48 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: 2
• Log P: 2.26
• LOG S: -4.75
• 极化表面积: 79.48 Å^2
• 可自由旋转的化学键: 7