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

• ChemBase编号: 699733
• 分子式: C22H33N3O2S
• 平均质量: 403.58132
• 单一同位素质量: 403.22934831
• SMILES: N1(CC(C(=O)NCc2ccccc2)CCC1)C1CCN(C(=O)CCSC)CC1
• Canonical SMILES: CSCCC(=O)N1CCC(CC1)N1CCCC(C1)C(=O)NCc1ccccc1
• InChI: InChI=1S/C22H33N3O2S/c1-28-15-11-21(26)24-13-9-20(10-14-24)25-12-5-8-19(17-25)22(27)23-16-18-6-3-2-4-7-18/h2-4,6-7,19-20H,5,8-17H2,1H3,(H,23,27)
• InChIKey: RZWJSJKERSRUCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-1-{1-[3-(methylsulfanyl)propanoyl]piperidin-4-yl}piperidine-3-carboxamide
• IUPAC传统名: N-benzyl-1-{1-[3-(methylsulfanyl)propanoyl]piperidin-4-yl}piperidine-3-carboxamide
• 别名: N-benzyl-1'-[3-(methylthio)propanoyl]-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): -1.5206409
• LogD (pH = 7.4): -0.2601261
• Log P: 1.8722379
• 摩尔折射率: 116.351 cm^3
• 极化性: 45.337105 Å^3
• 极化表面积: 52.65 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: 3
• 质子供体: 1
• Log P: 1.89
• LOG S: -3.69
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 6