3-chloro-N-(2-methoxyethyl)-4-({1-[4-methyl-4-(methylsulfanyl)pentan-2-yl]piperidin-4-yl}oxy)benzamide

• ChemBase编号: 711239
• 分子式: C22H35ClN2O3S
• 平均质量: 443.0429
• 单一同位素质量: 442.20569167
• SMILES: N1(C(CC(SC)(C)C)C)CCC(Oc2c(cc(C(=O)NCCOC)cc2)Cl)CC1
• Canonical SMILES: COCCNC(=O)c1ccc(c(c1)Cl)OC1CCN(CC1)C(CC(SC)(C)C)C
• InChI: InChI=1S/C22H35ClN2O3S/c1-16(15-22(2,3)29-5)25-11-8-18(9-12-25)28-20-7-6-17(14-19(20)23)21(26)24-10-13-27-4/h6-7,14,16,18H,8-13,15H2,1-5H3,(H,24,26)
• InChIKey: KHMHBTGYEXKXRJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-N-(2-methoxyethyl)-4-({1-[4-methyl-4-(methylsulfanyl)pentan-2-yl]piperidin-4-yl}oxy)benzamide
• IUPAC传统名: 3-chloro-N-(2-methoxyethyl)-4-({1-[4-methyl-4-(methylsulfanyl)pentan-2-yl]piperidin-4-yl}oxy)benzamide
• 别名: 3-chloro-4-({1-[1,3-dimethyl-3-(methylthio)butyl]-4-piperidinyl}oxy)-N-(2-methoxyethyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.659846
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.0027962702
• LogD (pH = 7.4): 1.2639575
• Log P: 3.3881733
• 摩尔折射率: 123.2072 cm^3
• 极化性: 47.904118 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.8
• LOG S: -5.12
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 8