({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)({[2-(methylsulfanyl)pyrimidin-5-yl]methyl})(oxolan-2-ylmethyl)amine

• ChemBase编号: 585356
• 分子式: C25H36N4OS
• 平均质量: 440.64454
• 单一同位素质量: 440.26098279
• SMILES: c1(ncc(CN(CC2OCCC2)CC2CCN(Cc3c(C)cccc3)CC2)cn1)SC
• Canonical SMILES: CSc1ncc(cn1)CN(CC1CCCO1)CC1CCN(CC1)Cc1ccccc1C
• InChI: InChI=1S/C25H36N4OS/c1-20-6-3-4-7-23(20)18-28-11-9-21(10-12-28)16-29(19-24-8-5-13-30-24)17-22-14-26-25(31-2)27-15-22/h3-4,6-7,14-15,21,24H,5,8-13,16-19H2,1-2H3
• InChIKey: AHYLGJCNLDXCIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)({[2-(methylsulfanyl)pyrimidin-5-yl]methyl})(oxolan-2-ylmethyl)amine
• IUPAC传统名: ({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)({[2-(methylsulfanyl)pyrimidin-5-yl]methyl})(oxolan-2-ylmethyl)amine
• 别名: 1-[1-(2-methylbenzyl)-4-piperidinyl]-N-{[2-(methylthio)-5-pyrimidinyl]methyl}-N-(tetrahydro-2-furanylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.5576938
• LogD (pH = 7.4): 1.5018833
• Log P: 4.4420257
• 摩尔折射率: 132.1475 cm^3
• 极化性: 51.0549 Å^3
• 极化表面积: 41.49 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: 4.32
• LOG S: -3.04
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 8