N-benzyl-1-{1-[2-(methylsulfanyl)acetyl]piperidin-4-yl}piperidine-3-carboxamide

• ChemBase编号: 579405
• 分子式: C21H31N3O2S
• 平均质量: 389.55474
• 单一同位素质量: 389.21369825
• SMILES: N1(CC(C(=O)NCc2ccccc2)CCC1)C1CCN(C(=O)CSC)CC1
• Canonical SMILES: CSCC(=O)N1CCC(CC1)N1CCCC(C1)C(=O)NCc1ccccc1
• InChI: InChI=1S/C21H31N3O2S/c1-27-16-20(25)23-12-9-19(10-13-23)24-11-5-8-18(15-24)21(26)22-14-17-6-3-2-4-7-17/h2-4,6-7,18-19H,5,8-16H2,1H3,(H,22,26)
• InChIKey: MPSRBGUIVNTOHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-1-{1-[2-(methylsulfanyl)acetyl]piperidin-4-yl}piperidine-3-carboxamide
• IUPAC传统名: N-benzyl-1-{1-[2-(methylsulfanyl)acetyl]piperidin-4-yl}piperidine-3-carboxamide
• 别名: N-benzyl-1'-[(methylthio)acetyl]-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.617259
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.9652092
• LogD (pH = 7.4): -0.7046945
• Log P: 1.4276693
• 摩尔折射率: 111.75 cm^3
• 极化性: 43.49786 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.62
• LOG S: -3.2
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5