1-(1-cyclobutylpiperidin-4-yl)-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide

• ChemBase编号: 540164
• 分子式: C21H32N4O
• 平均质量: 356.50498
• 单一同位素质量: 356.25761166
• SMILES: N1(CC(C(=O)NCc2cnccc2)CCC1)C1CCN(CC1)C1CCC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)C1CCC1)NCc1cccnc1
• InChI: InChI=1S/C21H32N4O/c26-21(23-15-17-4-2-10-22-14-17)18-5-3-11-25(16-18)20-8-12-24(13-9-20)19-6-1-7-19/h2,4,10,14,18-20H,1,3,5-9,11-13,15-16H2,(H,23,26)
• InChIKey: CRSVIZRHPVJVGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-cyclobutylpiperidin-4-yl)-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide
• IUPAC传统名: 1-(1-cyclobutylpiperidin-4-yl)-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide
• 别名: 1'-cyclobutyl-N-(3-pyridinylmethyl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.387146
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.332884
• LogD (pH = 7.4): -1.8172042
• Log P: 1.279661
• 摩尔折射率: 104.6539 cm^3
• 极化性: 40.97063 Å^3
• 极化表面积: 48.47 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: 4
• 质子供体: 1
• Log P: 1.02
• LOG S: -2.35
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 5