dimethyl({2-[4-({3-[4-(methylsulfanyl)benzoyl]piperidin-1-yl}methyl)phenoxy]ethyl})amine

• ChemBase编号: 598249
• 分子式: C24H32N2O2S
• 平均质量: 412.58808
• 单一同位素质量: 412.21844927
• SMILES: C1(C(=O)c2ccc(SC)cc2)CN(Cc2ccc(cc2)OCCN(C)C)CCC1
• Canonical SMILES: CSc1ccc(cc1)C(=O)C1CCCN(C1)Cc1ccc(cc1)OCCN(C)C
• InChI: InChI=1S/C24H32N2O2S/c1-25(2)15-16-28-22-10-6-19(7-11-22)17-26-14-4-5-21(18-26)24(27)20-8-12-23(29-3)13-9-20/h6-13,21H,4-5,14-18H2,1-3H3
• InChIKey: XPCDCSADDXHTLW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl({2-[4-({3-[4-(methylsulfanyl)benzoyl]piperidin-1-yl}methyl)phenoxy]ethyl})amine
• IUPAC传统名: dimethyl({2-[4-({3-[4-(methylsulfanyl)benzoyl]piperidin-1-yl}methyl)phenoxy]ethyl})amine
• 别名: (1-{4-[2-(dimethylamino)ethoxy]benzyl}-3-piperidinyl)[4-(methylthio)phenyl]methanone

理论计算性质

JChem

• Acid pKa: 16.495516
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.165424
• LogD (pH = 7.4): 2.284254
• Log P: 4.38709
• 摩尔折射率: 123.8869 cm^3
• 极化性: 48.139652 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.81
• LOG S: -3.3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 7