3-chloro-N-cyclopentyl-4-{[1-(thiophene-2-carbonyl)piperidin-4-yl]oxy}benzamide

• ChemBase编号: 770547
• 分子式: C22H25ClN2O3S
• 平均质量: 432.9635
• 单一同位素质量: 432.12744135
• SMILES: C(=O)(N1CCC(Oc2c(cc(C(=O)NC3CCCC3)cc2)Cl)CC1)c1sccc1
• Canonical SMILES: Clc1cc(ccc1OC1CCN(CC1)C(=O)c1cccs1)C(=O)NC1CCCC1
• InChI: InChI=1S/C22H25ClN2O3S/c23-18-14-15(21(26)24-16-4-1-2-5-16)7-8-19(18)28-17-9-11-25(12-10-17)22(27)20-6-3-13-29-20/h3,6-8,13-14,16-17H,1-2,4-5,9-12H2,(H,24,26)
• InChIKey: VSUFQWAPRSBLKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-N-cyclopentyl-4-{[1-(thiophene-2-carbonyl)piperidin-4-yl]oxy}benzamide
• IUPAC传统名: 3-chloro-N-cyclopentyl-4-{[1-(thiophene-2-carbonyl)piperidin-4-yl]oxy}benzamide
• 别名: 3-chloro-N-cyclopentyl-4-{[1-(2-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): 3.8693933
• LogD (pH = 7.4): 3.8693938
• Log P: 3.8693938
• 摩尔折射率: 114.997 cm^3
• 极化性: 43.83097 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: -6.98
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5