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

• ChemBase编号: 635934
• 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(Cc2ccc(SC)cc2)Cc2ccncc2)CC1
• Canonical SMILES: CSc1ccc(cc1)CN(Cc1ccncc1)CC1CCN(CC1)C1CCN(CC1)C
• InChI: InChI=1S/C26H38N4S/c1-28-15-11-25(12-16-28)30-17-9-24(10-18-30)21-29(20-23-7-13-27-14-8-23)19-22-3-5-26(31-2)6-4-22/h3-8,13-14,24-25H,9-12,15-21H2,1-2H3
• InChIKey: PZEMONXYVSIBEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl}({[4-(methylsulfanyl)phenyl]methyl})(pyridin-4-ylmethyl)amine
• IUPAC传统名: {[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl}({[4-(methylsulfanyl)phenyl]methyl})(pyridin-4-ylmethyl)amine
• 别名: 1-(1'-methyl-1,4'-bipiperidin-4-yl)-N-[4-(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): -4.573344
• LogD (pH = 7.4): -0.7487017
• Log P: 3.5638735
• 摩尔折射率: 135.5355 cm^3
• 极化性: 52.87151 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: -2.29
• 极化表面积: 22.61 Å^2
• 可自由旋转的化学键: 7