1-(1-cyclobutanecarbonylpiperidin-4-yl)-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide

• ChemBase编号: 765178
• 分子式: C22H32N4O2
• 平均质量: 384.51508
• 单一同位素质量: 384.25252628
• SMILES: N1(C(=O)C2CCC2)CCC(N2CC(C(=O)NCc3ncccc3)CCC2)CC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)C(=O)C1CCC1)NCc1ccccn1
• InChI: InChI=1S/C22H32N4O2/c27-21(24-15-19-8-1-2-11-23-19)18-7-4-12-26(16-18)20-9-13-25(14-10-20)22(28)17-5-3-6-17/h1-2,8,11,17-18,20H,3-7,9-10,12-16H2,(H,24,27)
• InChIKey: SBXFZXKBJWWMPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-cyclobutanecarbonylpiperidin-4-yl)-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide
• IUPAC传统名: 1-(1-cyclobutanecarbonylpiperidin-4-yl)-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide
• 别名: 1'-(cyclobutylcarbonyl)-N-(pyridin-2-ylmethyl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• 摩尔折射率: 108.5909 cm^3
• 极化性: 42.49178 Å^3
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 14.184983
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.4904609
• LogD (pH = 7.4): -1.1757439
• Log P: 0.90225893

Provided by Chembridge

• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1
• Log P: 0.82
• LOG S: -1.4