[(1-cyclopentylpiperidin-3-yl)methyl]({[2-(methylsulfanyl)pyrimidin-5-yl]methyl})[2-(piperidin-1-yl)ethyl]amine

• ChemBase编号: 468382
• 分子式: C24H41N5S
• 平均质量: 431.68084
• 单一同位素质量: 431.30826734
• SMILES: N1(CC(CN(Cc2cnc(nc2)SC)CCN2CCCCC2)CCC1)C1CCCC1
• Canonical SMILES: CSc1ncc(cn1)CN(CC1CCCN(C1)C1CCCC1)CCN1CCCCC1
• InChI: InChI=1S/C24H41N5S/c1-30-24-25-16-22(17-26-24)19-28(15-14-27-11-5-2-6-12-27)18-21-8-7-13-29(20-21)23-9-3-4-10-23/h16-17,21,23H,2-15,18-20H2,1H3
• InChIKey: UEOSNWPBVQJZGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-cyclopentylpiperidin-3-yl)methyl]({[2-(methylsulfanyl)pyrimidin-5-yl]methyl})[2-(piperidin-1-yl)ethyl]amine
• IUPAC传统名: [(1-cyclopentylpiperidin-3-yl)methyl]({[2-(methylsulfanyl)pyrimidin-5-yl]methyl})[2-(piperidin-1-yl)ethyl]amine
• 别名: N-[(1-cyclopentyl-3-piperidinyl)methyl]-N-{[2-(methylthio)-5-pyrimidinyl]methyl}-2-(1-piperidinyl)ethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.626023
• LogD (pH = 7.4): -0.4138242
• Log P: 4.0508113
• 摩尔折射率: 130.7145 cm^3
• 极化性: 50.858284 Å^3
• 极化表面积: 35.5 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: 5
• 质子供体: 0
• Log P: 4.26
• LOG S: -2.83
• 极化表面积: 35.5 Å^2
• 可自由旋转的化学键: 8