({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)({[2-(methylsulfanyl)pyrimidin-5-yl]methyl})(pyridin-3-ylmethyl)amine

• ChemBase编号: 413939
• 分子式: C26H33N5S
• 平均质量: 447.63872
• 单一同位素质量: 447.24566708
• SMILES: c1(ncc(CN(Cc2cnccc2)CC2CCN(Cc3c(C)cccc3)CC2)cn1)SC
• Canonical SMILES: CSc1ncc(cn1)CN(Cc1cccnc1)CC1CCN(CC1)Cc1ccccc1C
• InChI: InChI=1S/C26H33N5S/c1-21-6-3-4-8-25(21)20-30-12-9-22(10-13-30)17-31(18-23-7-5-11-27-14-23)19-24-15-28-26(32-2)29-16-24/h3-8,11,14-16,22H,9-10,12-13,17-20H2,1-2H3
• InChIKey: TYTXKOYTPPGKPB-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})(pyridin-3-ylmethyl)amine
• IUPAC传统名: ({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)({[2-(methylsulfanyl)pyrimidin-5-yl]methyl})(pyridin-3-ylmethyl)amine
• 别名: 1-[1-(2-methylbenzyl)-4-piperidinyl]-N-{[2-(methylthio)-5-pyrimidinyl]methyl}-N-(3-pyridinylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.0183439
• LogD (pH = 7.4): 1.9868091
• Log P: 4.5302377
• 摩尔折射率: 136.3485 cm^3
• 极化性: 52.43962 Å^3
• 极化表面积: 45.15 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: 3.91
• LOG S: -3.14
• 极化表面积: 45.15 Å^2
• 可自由旋转的化学键: 8