N-cyclopentyl-1-(1-methylpiperidin-4-yl)piperidine-3-carboxamide

• ChemBase编号: 611998
• 分子式: C17H31N3O
• 平均质量: 293.44754
• 单一同位素质量: 293.24671263
• SMILES: C(=O)(C1CN(C2CCN(CC2)C)CCC1)NC1CCCC1
• Canonical SMILES: CN1CCC(CC1)N1CCCC(C1)C(=O)NC1CCCC1
• InChI: InChI=1S/C17H31N3O/c1-19-11-8-16(9-12-19)20-10-4-5-14(13-20)17(21)18-15-6-2-3-7-15/h14-16H,2-13H2,1H3,(H,18,21)
• InChIKey: LVOMTRKEHLVGDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-1-(1-methylpiperidin-4-yl)piperidine-3-carboxamide
• IUPAC传统名: N-cyclopentyl-1-(1-methylpiperidin-4-yl)piperidine-3-carboxamide
• 别名: N-cyclopentyl-1'-methyl-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 16.076385
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.9099283
• LogD (pH = 7.4): -1.6696931
• Log P: 1.217429
• 摩尔折射率: 86.7992 cm^3
• 极化性: 34.11747 Å^3
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.55
• LOG S: -1.76
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 3