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

• ChemBase编号: 546447
• 分子式: C17H29N3O2S
• 平均质量: 339.49606
• 单一同位素质量: 339.19804818
• SMILES: C(=O)(C1CN(C2CCN(C(=O)CSC)CC2)CCC1)NC1CC1
• Canonical SMILES: CSCC(=O)N1CCC(CC1)N1CCCC(C1)C(=O)NC1CC1
• InChI: InChI=1S/C17H29N3O2S/c1-23-12-16(21)19-9-6-15(7-10-19)20-8-2-3-13(11-20)17(22)18-14-4-5-14/h13-15H,2-12H2,1H3,(H,18,22)
• InChIKey: YOYKGKCBYJTUPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-1-{1-[2-(methylsulfanyl)acetyl]piperidin-4-yl}piperidine-3-carboxamide
• IUPAC传统名: N-cyclopropyl-1-{1-[2-(methylsulfanyl)acetyl]piperidin-4-yl}piperidine-3-carboxamide
• 别名: N-cyclopropyl-1'-[(methylthio)acetyl]-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): -3.2021654
• LogD (pH = 7.4): -1.876337
• Log P: 0.16876066
• 摩尔折射率: 94.3486 cm^3
• 极化性: 36.8689 Å^3
• 极化表面积: 52.65 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: 0.06
• LOG S: -2.15
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4