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

• ChemBase编号: 586057
• 分子式: C20H27ClN2O3S
• 平均质量: 410.95798
• 单一同位素质量: 410.14309141
• SMILES: N1(C(=O)CSC)CCC(Oc2c(cc(C(=O)NC3CCCC3)cc2)Cl)CC1
• Canonical SMILES: CSCC(=O)N1CCC(CC1)Oc1ccc(cc1Cl)C(=O)NC1CCCC1
• InChI: InChI=1S/C20H27ClN2O3S/c1-27-13-19(24)23-10-8-16(9-11-23)26-18-7-6-14(12-17(18)21)20(25)22-15-4-2-3-5-15/h6-7,12,15-16H,2-5,8-11,13H2,1H3,(H,22,25)
• InChIKey: IFEBCELGXBFSHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-N-cyclopentyl-4-({1-[2-(methylsulfanyl)acetyl]piperidin-4-yl}oxy)benzamide
• IUPAC传统名: 3-chloro-N-cyclopentyl-4-({1-[2-(methylsulfanyl)acetyl]piperidin-4-yl}oxy)benzamide
• 别名: 3-chloro-N-cyclopentyl-4-({1-[(methylthio)acetyl]-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): 2.7159123
• LogD (pH = 7.4): 2.7159126
• Log P: 2.7159126
• 摩尔折射率: 109.9168 cm^3
• 极化性: 42.51104 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.84
• LOG S: -5.83
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5