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

• ChemBase编号: 355738
• 分子式: C21H29ClN2O2S
• 平均质量: 408.98516
• 单一同位素质量: 408.16382686
• SMILES: C(=O)(c1cc(c(OC2CCN(CC2)C2CCSC2)cc1)Cl)NC1CCCC1
• Canonical SMILES: O=C(c1ccc(c(c1)Cl)OC1CCN(CC1)C1CCSC1)NC1CCCC1
• InChI: InChI=1S/C21H29ClN2O2S/c22-19-13-15(21(25)23-16-3-1-2-4-16)5-6-20(19)26-18-7-10-24(11-8-18)17-9-12-27-14-17/h5-6,13,16-18H,1-4,7-12,14H2,(H,23,25)
• InChIKey: FSFLHNGZBXNAIY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.789039
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.42530417
• LogD (pH = 7.4): 2.1008532
• Log P: 3.5122366
• 摩尔折射率: 112.9071 cm^3
• 极化性: 43.911198 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: 3.54
• LOG S: -6.02
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 5