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

• ChemBase编号: 683808
• 分子式: C22H31ClN2O2S
• 平均质量: 423.01174
• 单一同位素质量: 422.17947692
• SMILES: C(=O)(c1cc(c(OC2CCN(CC2)C2CCSCC2)cc1)Cl)NC1CCCC1
• Canonical SMILES: Clc1cc(ccc1OC1CCN(CC1)C1CCSCC1)C(=O)NC1CCCC1
• InChI: InChI=1S/C22H31ClN2O2S/c23-20-15-16(22(26)24-17-3-1-2-4-17)5-6-21(20)27-19-7-11-25(12-8-19)18-9-13-28-14-10-18/h5-6,15,17-19H,1-4,7-14H2,(H,24,26)
• InChIKey: JEHGABRGHVLVGB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.78904
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.40347922
• LogD (pH = 7.4): 1.83323
• Log P: 3.7281039
• 摩尔折射率: 117.6185 cm^3
• 极化性: 45.749996 Å^3
• 极化表面积: 41.57 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: 3.63
• LOG S: -6.3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 5