{3-[(3-methoxyphenyl)methyl]-1-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}piperidin-3-yl}methanol

• ChemBase编号: 615837
• 分子式: C20H27N3O2S
• 平均质量: 373.51228
• 单一同位素质量: 373.18239812
• SMILES: c1(ncc(CN2CC(Cc3cc(OC)ccc3)(CO)CCC2)cn1)SC
• Canonical SMILES: OCC1(CCCN(C1)Cc1cnc(nc1)SC)Cc1cccc(c1)OC
• InChI: InChI=1S/C20H27N3O2S/c1-25-18-6-3-5-16(9-18)10-20(15-24)7-4-8-23(14-20)13-17-11-21-19(26-2)22-12-17/h3,5-6,9,11-12,24H,4,7-8,10,13-15H2,1-2H3
• InChIKey: KHBUDDOTSWSCQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {3-[(3-methoxyphenyl)methyl]-1-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}piperidin-3-yl}methanol
• IUPAC传统名: {3-[(3-methoxyphenyl)methyl]-1-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}piperidin-3-yl}methanol
• 别名: (3-(3-methoxybenzyl)-1-{[2-(methylthio)-5-pyrimidinyl]methyl}-3-piperidinyl)methanol

理论计算性质

JChem

• Acid pKa: 15.060434
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0047525
• LogD (pH = 7.4): 2.6564786
• Log P: 3.0314054
• 摩尔折射率: 107.9155 cm^3
• 极化性: 41.637184 Å^3
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.31
• LOG S: -3.17
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 5