3-chloro-N-cyclopentyl-4-({1-[2-(1H-pyrazol-1-yl)acetyl]piperidin-4-yl}oxy)benzamide

• ChemBase编号: 552677
• 分子式: C22H27ClN4O3
• 平均质量: 430.92778
• 单一同位素质量: 430.17716842
• SMILES: C(=O)(N1CCC(Oc2c(cc(C(=O)NC3CCCC3)cc2)Cl)CC1)Cn1nccc1
• Canonical SMILES: O=C(N1CCC(CC1)Oc1ccc(cc1Cl)C(=O)NC1CCCC1)Cn1cccn1
• InChI: InChI=1S/C22H27ClN4O3/c23-19-14-16(22(29)25-17-4-1-2-5-17)6-7-20(19)30-18-8-12-26(13-9-18)21(28)15-27-11-3-10-24-27/h3,6-7,10-11,14,17-18H,1-2,4-5,8-9,12-13,15H2,(H,25,29)
• InChIKey: OVOWTNVRQSRQOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-N-cyclopentyl-4-({1-[2-(1H-pyrazol-1-yl)acetyl]piperidin-4-yl}oxy)benzamide
• IUPAC传统名: 3-chloro-N-cyclopentyl-4-({1-[2-(pyrazol-1-yl)acetyl]piperidin-4-yl}oxy)benzamide
• 别名: 3-chloro-N-cyclopentyl-4-{[1-(1H-pyrazol-1-ylacetyl)-4-piperidinyl]oxy}benzamide

理论计算性质

JChem

• Acid pKa: 14.789038
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2046602
• LogD (pH = 7.4): 2.2047713
• Log P: 2.2047727
• 摩尔折射率: 125.8389 cm^3
• 极化性: 44.02431 Å^3
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.54
• LOG S: -5.91
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 6