[(1-ethylpyrrolidin-2-yl)methyl]({[1-(2-methoxyethyl)piperidin-4-yl]methyl})[3-(methylsulfanyl)propyl]amine

• ChemBase编号: 782064
• 分子式: C20H41N3OS
• 平均质量: 371.62404
• 单一同位素质量: 371.29703395
• SMILES: N1(C(CN(CC2CCN(CC2)CCOC)CCCSC)CCC1)CC
• Canonical SMILES: COCCN1CCC(CC1)CN(CC1CCCN1CC)CCCSC
• InChI: InChI=1S/C20H41N3OS/c1-4-23-11-5-7-20(23)18-22(10-6-16-25-3)17-19-8-12-21(13-9-19)14-15-24-2/h19-20H,4-18H2,1-3H3
• InChIKey: BEKDXRAEAQJHOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-ethylpyrrolidin-2-yl)methyl]({[1-(2-methoxyethyl)piperidin-4-yl]methyl})[3-(methylsulfanyl)propyl]amine
• IUPAC传统名: [(1-ethylpyrrolidin-2-yl)methyl]({[1-(2-methoxyethyl)piperidin-4-yl]methyl})[3-(methylsulfanyl)propyl]amine
• 别名: N-[(1-ethyl-2-pyrrolidinyl)methyl]-N-{[1-(2-methoxyethyl)-4-piperidinyl]methyl}-3-(methylthio)-1-propanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -5.1132865
• LogD (pH = 7.4): -2.3164594
• Log P: 2.479854
• 摩尔折射率: 113.1169 cm^3
• 极化性: 44.45965 Å^3
• 极化表面积: 18.95 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.61
• LOG S: -0.38
• 极化表面积: 18.95 Å^2
• 可自由旋转的化学键: 9