2-(methylsulfanyl)-N-[1-(pyridin-2-ylmethyl)piperidin-3-yl]acetamide

• ChemBase编号: 584452
• 分子式: C14H21N3OS
• 平均质量: 279.40104
• 单一同位素质量: 279.14053331
• SMILES: N1(CC(NC(=O)CSC)CCC1)Cc1ncccc1
• Canonical SMILES: CSCC(=O)NC1CCCN(C1)Cc1ccccn1
• InChI: InChI=1S/C14H21N3OS/c1-19-11-14(18)16-13-6-4-8-17(10-13)9-12-5-2-3-7-15-12/h2-3,5,7,13H,4,6,8-11H2,1H3,(H,16,18)
• InChIKey: SEFIBHJRPZEPRO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(methylsulfanyl)-N-[1-(pyridin-2-ylmethyl)piperidin-3-yl]acetamide
• IUPAC传统名: 2-(methylsulfanyl)-N-[1-(pyridin-2-ylmethyl)piperidin-3-yl]acetamide
• 别名: 2-(methylthio)-N-[1-(2-pyridinylmethyl)-3-piperidinyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.337403
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.11420196
• LogD (pH = 7.4): 0.8333686
• Log P: 0.879444
• 摩尔折射率: 79.0066 cm^3
• 极化性: 31.06877 Å^3
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.09
• LOG S: -1.89
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 4