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

• ChemBase编号: 475483
• 分子式: C21H34ClN3O2S
• 平均质量: 428.03156
• 单一同位素质量: 427.20602602
• SMILES: N1(CCC(Oc2c(cc(C(=O)NCCN(C)C)cc2)Cl)CC1)C(CCSC)C
• Canonical SMILES: CSCCC(N1CCC(CC1)Oc1ccc(cc1Cl)C(=O)NCCN(C)C)C
• InChI: InChI=1S/C21H34ClN3O2S/c1-16(9-14-28-4)25-11-7-18(8-12-25)27-20-6-5-17(15-19(20)22)21(26)23-10-13-24(2)3/h5-6,15-16,18H,7-14H2,1-4H3,(H,23,26)
• InChIKey: LEZHRKYKDBWMBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-N-[2-(dimethylamino)ethyl]-4-({1-[4-(methylsulfanyl)butan-2-yl]piperidin-4-yl}oxy)benzamide
• IUPAC传统名: 3-chloro-N-[2-(dimethylamino)ethyl]-4-({1-[4-(methylsulfanyl)butan-2-yl]piperidin-4-yl}oxy)benzamide
• 别名: 3-chloro-N-[2-(dimethylamino)ethyl]-4-({1-[1-methyl-3-(methylthio)propyl]-4-piperidinyl}oxy)benzamide

理论计算性质

JChem

• Acid pKa: 14.67398
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.1950521
• LogD (pH = 7.4): 0.067729294
• Log P: 2.9641976
• 摩尔折射率: 121.0274 cm^3
• 极化性: 46.888847 Å^3
• 极化表面积: 44.81 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: 3.58
• LOG S: -4.32
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 8