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

• ChemBase编号: 321595
• 分子式: C22H33ClN2O2S
• 平均质量: 425.02762
• 单一同位素质量: 424.19512699
• SMILES: C(=O)(c1cc(c(OC2CCN(CC2)C(CCSC)C)cc1)Cl)NC1CCCC1
• Canonical SMILES: CSCCC(N1CCC(CC1)Oc1ccc(cc1Cl)C(=O)NC1CCCC1)C
• InChI: InChI=1S/C22H33ClN2O2S/c1-16(11-14-28-2)25-12-9-19(10-13-25)27-21-8-7-17(15-20(21)23)22(26)24-18-5-3-4-6-18/h7-8,15-16,18-19H,3-6,9-14H2,1-2H3,(H,24,26)
• InChIKey: FRXYJVOXSDWSCD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-N-cyclopentyl-4-({1-[4-(methylsulfanyl)butan-2-yl]piperidin-4-yl}oxy)benzamide
• IUPAC传统名: 3-chloro-N-cyclopentyl-4-({1-[4-(methylsulfanyl)butan-2-yl]piperidin-4-yl}oxy)benzamide
• 别名: 3-chloro-N-cyclopentyl-4-({1-[1-methyl-3-(methylthio)propyl]-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): 1.0286926
• LogD (pH = 7.4): 2.5429301
• Log P: 4.300255
• 摩尔折射率: 119.4215 cm^3
• 极化性: 46.4748 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.65
• LOG S: -6.08
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 7