ethyl 4-(3-{5-methyl-2-[(pyridin-3-ylmethyl)sulfanyl]pyrimidin-4-yl}piperidin-1-yl)piperidine-1-carboxylate

• ChemBase编号: 342657
• 分子式: C24H33N5O2S
• 平均质量: 455.61612
• 单一同位素质量: 455.23549632
• SMILES: c1(nc(ncc1C)SCc1cnccc1)C1CN(C2CCN(C(=O)OCC)CC2)CCC1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)N1CCCC(C1)c1nc(ncc1C)SCc1cccnc1
• InChI: InChI=1S/C24H33N5O2S/c1-3-31-24(30)28-12-8-21(9-13-28)29-11-5-7-20(16-29)22-18(2)14-26-23(27-22)32-17-19-6-4-10-25-15-19/h4,6,10,14-15,20-21H,3,5,7-9,11-13,16-17H2,1-2H3
• InChIKey: YBZJXMZQOXNLMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-(3-{5-methyl-2-[(pyridin-3-ylmethyl)sulfanyl]pyrimidin-4-yl}piperidin-1-yl)piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-(3-{5-methyl-2-[(pyridin-3-ylmethyl)sulfanyl]pyrimidin-4-yl}piperidin-1-yl)piperidine-1-carboxylate
• 别名: ethyl 3-{5-methyl-2-[(3-pyridinylmethyl)thio]-4-pyrimidinyl}-1,4'-bipiperidine-1'-carboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.42433792
• LogD (pH = 7.4): 2.2681522
• Log P: 3.2768857
• 摩尔折射率: 129.2316 cm^3
• 极化性: 49.74837 Å^3
• 极化表面积: 71.45 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: 6
• 质子供体: 0
• Log P: 2.95
• LOG S: -6.36
• 极化表面积: 71.45 Å^2
• 可自由旋转的化学键: 5