ethyl 3-[(3-methoxyphenyl)methyl]-1-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}piperidine-3-carboxylate

• ChemBase编号: 330704
• 分子式: C22H29N3O3S
• 平均质量: 415.54896
• 单一同位素质量: 415.1929628
• SMILES: C1(C(=O)OCC)(CN(Cc2cnc(nc2)SC)CCC1)Cc1cc(OC)ccc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)Cc1cnc(nc1)SC)Cc1cccc(c1)OC
• InChI: InChI=1S/C22H29N3O3S/c1-4-28-20(26)22(12-17-7-5-8-19(11-17)27-2)9-6-10-25(16-22)15-18-13-23-21(29-3)24-14-18/h5,7-8,11,13-14H,4,6,9-10,12,15-16H2,1-3H3
• InChIKey: BOIDZSPBIWRGQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-[(3-methoxyphenyl)methyl]-1-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}piperidine-3-carboxylate
• IUPAC传统名: ethyl 3-[(3-methoxyphenyl)methyl]-1-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}piperidine-3-carboxylate
• 别名: ethyl 3-(3-methoxybenzyl)-1-{[2-(methylthio)-5-pyrimidinyl]methyl}-3-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.8179524
• LogD (pH = 7.4): 3.5254285
• Log P: 4.0065713
• 摩尔折射率: 117.3757 cm^3
• 极化性: 45.542137 Å^3
• 极化表面积: 64.55 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: 6
• 质子供体: 0
• Log P: 4.1
• LOG S: -3.33
• 极化表面积: 64.55 Å^2
• 可自由旋转的化学键: 5