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

• ChemBase编号: 463084
• 分子式: C21H24ClN3O3S
• 平均质量: 433.95156
• 单一同位素质量: 433.12269032
• SMILES: c1(C(=O)N2CCC(Oc3c(cc(C(=O)NC4CCCC4)cc3)Cl)CC2)ncsc1
• Canonical SMILES: Clc1cc(ccc1OC1CCN(CC1)C(=O)c1cscn1)C(=O)NC1CCCC1
• InChI: InChI=1S/C21H24ClN3O3S/c22-17-11-14(20(26)24-15-3-1-2-4-15)5-6-19(17)28-16-7-9-25(10-8-16)21(27)18-12-29-13-23-18/h5-6,11-13,15-16H,1-4,7-10H2,(H,24,26)
• InChIKey: ALMNUMWKIDWYLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-N-cyclopentyl-4-{[1-(1,3-thiazole-4-carbonyl)piperidin-4-yl]oxy}benzamide
• IUPAC传统名: 3-chloro-N-cyclopentyl-4-{[1-(1,3-thiazole-4-carbonyl)piperidin-4-yl]oxy}benzamide
• 别名: 3-chloro-N-cyclopentyl-4-{[1-(1,3-thiazol-4-ylcarbonyl)-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): 3.0011547
• LogD (pH = 7.4): 3.0011554
• Log P: 3.0011554
• 摩尔折射率: 112.9435 cm^3
• 极化性: 42.98719 Å^3
• 极化表面积: 71.53 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: 4
• 质子供体: 1
• Log P: 2.36
• LOG S: -6.44
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 5