1-[1-(5-acetylpyridin-2-yl)piperidin-4-yl]-N-cyclopropylpiperidine-3-carboxamide

• ChemBase编号: 776280
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: C(=O)(C1CN(C2CCN(c3ncc(C(=O)C)cc3)CC2)CCC1)NC1CC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)c1ccc(cn1)C(=O)C)NC1CC1
• InChI: InChI=1S/C21H30N4O2/c1-15(26)16-4-7-20(22-13-16)24-11-8-19(9-12-24)25-10-2-3-17(14-25)21(27)23-18-5-6-18/h4,7,13,17-19H,2-3,5-6,8-12,14H2,1H3,(H,23,27)
• InChIKey: NHTPSDXRKIKARD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(5-acetylpyridin-2-yl)piperidin-4-yl]-N-cyclopropylpiperidine-3-carboxamide
• IUPAC传统名: 1-[1-(5-acetylpyridin-2-yl)piperidin-4-yl]-N-cyclopropylpiperidine-3-carboxamide
• 别名: 1'-(5-acetylpyridin-2-yl)-N-cyclopropyl-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.433959
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.0111108
• LogD (pH = 7.4): -0.24425878
• Log P: 1.1538445
• 摩尔折射率: 106.6551 cm^3
• 极化性: 40.638145 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.14
• LOG S: -2.88
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 5