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

• ChemBase编号: 318187
• 分子式: C22H29ClN4O2
• 平均质量: 416.94426
• 单一同位素质量: 416.19790387
• SMILES: c1(c(OC2CCN(CC2)C2CCCC2)ccc(c1)Cl)C(=O)NCCc1c[nH]nc1
• Canonical SMILES: Clc1ccc(c(c1)C(=O)NCCc1c[nH]nc1)OC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C22H29ClN4O2/c23-17-5-6-21(20(13-17)22(28)24-10-7-16-14-25-26-15-16)29-19-8-11-27(12-9-19)18-3-1-2-4-18/h5-6,13-15,18-19H,1-4,7-12H2,(H,24,28)(H,25,26)
• InChIKey: MBSYUMGBHVZGFY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.602166
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.17388245
• LogD (pH = 7.4): 1.1637444
• Log P: 3.192762
• 摩尔折射率: 116.2204 cm^3
• 极化性: 44.278717 Å^3
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.08
• LOG S: -5.59
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 7