[(5-chlorothiophen-2-yl)methyl](ethyl){[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl}amine

• ChemBase编号: 559970
• 分子式: C19H32ClN3S
• 平均质量: 369.99548
• 单一同位素质量: 369.20054672
• SMILES: s1c(ccc1CN(CC1CCN(C2CCN(CC2)C)CC1)CC)Cl
• Canonical SMILES: CCN(Cc1ccc(s1)Cl)CC1CCN(CC1)C1CCN(CC1)C
• InChI: InChI=1S/C19H32ClN3S/c1-3-22(15-18-4-5-19(20)24-18)14-16-6-12-23(13-7-16)17-8-10-21(2)11-9-17/h4-5,16-17H,3,6-15H2,1-2H3
• InChIKey: CIVOHOACGRFCFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-chlorothiophen-2-yl)methyl](ethyl){[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl}amine
• IUPAC传统名: [(5-chlorothiophen-2-yl)methyl](ethyl){[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl}amine
• 别名: N-[(5-chloro-2-thienyl)methyl]-N-[(1'-methyl-1,4'-bipiperidin-4-yl)methyl]ethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -4.84362
• LogD (pH = 7.4): -1.1513313
• Log P: 3.4685855
• 摩尔折射率: 105.9241 cm^3
• 极化性: 41.64259 Å^3
• 极化表面积: 9.72 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: 0
• Log P: 3.21
• LOG S: -1.87
• 极化表面积: 9.72 Å^2
• 可自由旋转的化学键: 5