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

• ChemBase编号: 538218
• 分子式: C18H31N3O2S
• 平均质量: 353.52264
• 单一同位素质量: 353.21369825
• SMILES: C(=O)(C1CN(C2CCN(C(=O)CCSC)CC2)CCC1)NC1CC1
• Canonical SMILES: CSCCC(=O)N1CCC(CC1)N1CCCC(C1)C(=O)NC1CC1
• InChI: InChI=1S/C18H31N3O2S/c1-24-12-8-17(22)20-10-6-16(7-11-20)21-9-2-3-14(13-21)18(23)19-15-4-5-15/h14-16H,2-13H2,1H3,(H,19,23)
• InChIKey: IJOSLOPTYSOYOJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.636749
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.7575967
• LogD (pH = 7.4): -1.4317688
• Log P: 0.6133293
• 摩尔折射率: 98.9496 cm^3
• 极化性: 38.704872 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: 0.32
• LOG S: -2.63
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5