ethyl 4-[(3-methoxyphenyl)methyl]-1-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}piperidine-4-carboxylate

• ChemBase编号: 516727
• 分子式: C22H29N3O3S
• 平均质量: 415.54896
• 单一同位素质量: 415.1929628
• SMILES: C1(C(=O)OCC)(Cc2cc(OC)ccc2)CCN(Cc2cnc(nc2)SC)CC1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)Cc1cnc(nc1)SC)Cc1cccc(c1)OC
• InChI: InChI=1S/C22H29N3O3S/c1-4-28-20(26)22(13-17-6-5-7-19(12-17)27-2)8-10-25(11-9-22)16-18-14-23-21(29-3)24-15-18/h5-7,12,14-15H,4,8-11,13,16H2,1-3H3
• InChIKey: INXNTISUUPJZOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[(3-methoxyphenyl)methyl]-1-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}piperidine-4-carboxylate
• IUPAC传统名: ethyl 4-[(3-methoxyphenyl)methyl]-1-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}piperidine-4-carboxylate
• 别名: ethyl 4-(3-methoxybenzyl)-1-{[2-(methylthio)-5-pyrimidinyl]methyl}-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.3650026
• LogD (pH = 7.4): 3.7120285
• Log P: 3.8506637
• 摩尔折射率: 117.5297 cm^3
• 极化性: 45.542145 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: 3.31
• LOG S: -3.57
• 极化表面积: 64.55 Å^2
• 可自由旋转的化学键: 5