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

• ChemBase编号: 440154
• 分子式: C22H29N3O2S
• 平均质量: 399.54956
• 单一同位素质量: 399.19804818
• SMILES: c1(ncc(CN2CCC(C(=O)OCC)(CCc3ccccc3)CC2)cn1)SC
• Canonical SMILES: CCOC(=O)C1(CCc2ccccc2)CCN(CC1)Cc1cnc(nc1)SC
• InChI: InChI=1S/C22H29N3O2S/c1-3-27-20(26)22(10-9-18-7-5-4-6-8-18)11-13-25(14-12-22)17-19-15-23-21(28-2)24-16-19/h4-8,15-16H,3,9-14,17H2,1-2H3
• InChIKey: RGIVZIGGWHLOON-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.9471571
• LogD (pH = 7.4): 4.3084435
• Log P: 4.4529037
• 摩尔折射率: 115.6675 cm^3
• 极化性: 44.86856 Å^3
• 极化表面积: 55.32 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: 3.77
• LOG S: -4.44
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 6