{[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl}({[3-(methylsulfanyl)phenyl]methyl})(pyridin-4-ylmethyl)amine

• ChemBase编号: 315408
• 分子式: C26H38N4S
• 平均质量: 438.67172
• 单一同位素质量: 438.28171824
• SMILES: N1(C2CCN(CC2)C)CCC(CN(Cc2cc(SC)ccc2)Cc2ccncc2)CC1
• Canonical SMILES: CSc1cccc(c1)CN(Cc1ccncc1)CC1CCN(CC1)C1CCN(CC1)C
• InChI: InChI=1S/C26H38N4S/c1-28-14-10-25(11-15-28)30-16-8-23(9-17-30)20-29(19-22-6-12-27-13-7-22)21-24-4-3-5-26(18-24)31-2/h3-7,12-13,18,23,25H,8-11,14-17,19-21H2,1-2H3
• InChIKey: UGIXIOXUJMEFTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl}({[3-(methylsulfanyl)phenyl]methyl})(pyridin-4-ylmethyl)amine
• IUPAC传统名: {[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl}({[3-(methylsulfanyl)phenyl]methyl})(pyridin-4-ylmethyl)amine
• 别名: 1-(1'-methyl-1,4'-bipiperidin-4-yl)-N-[3-(methylthio)benzyl]-N-(4-pyridinylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -4.549375
• LogD (pH = 7.4): -0.71378714
• Log P: 3.5638735
• 摩尔折射率: 135.5355 cm^3
• 极化性: 52.871677 Å^3
• 极化表面积: 22.61 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.11
• LOG S: -2.27
• 极化表面积: 22.61 Å^2
• 可自由旋转的化学键: 7