3-chloro-N-cyclopentyl-4-{[1-(thiophene-3-carbonyl)piperidin-4-yl]oxy}benzamide

• ChemBase编号: 689359
• 分子式: C22H25ClN2O3S
• 平均质量: 432.9635
• 单一同位素质量: 432.12744135
• SMILES: C(=O)(c1cscc1)N1CCC(Oc2c(cc(C(=O)NC3CCCC3)cc2)Cl)CC1
• Canonical SMILES: Clc1cc(ccc1OC1CCN(CC1)C(=O)c1cscc1)C(=O)NC1CCCC1
• InChI: InChI=1S/C22H25ClN2O3S/c23-19-13-15(21(26)24-17-3-1-2-4-17)5-6-20(19)28-18-7-10-25(11-8-18)22(27)16-9-12-29-14-16/h5-6,9,12-14,17-18H,1-4,7-8,10-11H2,(H,24,26)
• InChIKey: KMNJPRMYUIZVQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-N-cyclopentyl-4-{[1-(thiophene-3-carbonyl)piperidin-4-yl]oxy}benzamide
• IUPAC传统名: 3-chloro-N-cyclopentyl-4-{[1-(thiophene-3-carbonyl)piperidin-4-yl]oxy}benzamide
• 别名: 3-chloro-N-cyclopentyl-4-{[1-(3-thienylcarbonyl)-4-piperidinyl]oxy}benzamide

理论计算性质

JChem

• Acid pKa: 14.789038
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.736954
• LogD (pH = 7.4): 3.7369542
• Log P: 3.7369542
• 摩尔折射率: 115.2129 cm^3
• 极化性: 43.82558 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.41
• LOG S: -6.96
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5