2-(4-methoxyphenyl)-N-({1-[2-(pyridin-2-ylsulfanyl)acetyl]piperidin-3-yl}methyl)acetamide

• ChemBase编号: 700659
• 分子式: C22H27N3O3S
• 平均质量: 413.53308
• 单一同位素质量: 413.17731274
• SMILES: N1(C(=O)CSc2ncccc2)CC(CNC(=O)Cc2ccc(cc2)OC)CCC1
• Canonical SMILES: COc1ccc(cc1)CC(=O)NCC1CCCN(C1)C(=O)CSc1ccccn1
• InChI: InChI=1S/C22H27N3O3S/c1-28-19-9-7-17(8-10-19)13-20(26)24-14-18-5-4-12-25(15-18)22(27)16-29-21-6-2-3-11-23-21/h2-3,6-11,18H,4-5,12-16H2,1H3,(H,24,26)
• InChIKey: LCVDTOIODDFERN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methoxyphenyl)-N-({1-[2-(pyridin-2-ylsulfanyl)acetyl]piperidin-3-yl}methyl)acetamide
• IUPAC传统名: 2-(4-methoxyphenyl)-N-({1-[2-(pyridin-2-ylsulfanyl)acetyl]piperidin-3-yl}methyl)acetamide
• 别名: 2-(4-methoxyphenyl)-N-({1-[(2-pyridinylthio)acetyl]-3-piperidinyl}methyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.233277
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9913101
• LogD (pH = 7.4): 1.9941214
• Log P: 1.9941574
• 摩尔折射率: 115.5512 cm^3
• 极化性: 44.707302 Å^3
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.59
• LOG S: -4.47
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 7