6-(4-carbamoylpiperidin-1-yl)-N-[3-(pyridin-2-yl)propyl]pyridine-3-carboxamide

• ChemBase编号: 671907
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: N1(c2ncc(C(=O)NCCCc3ncccc3)cc2)CCC(C(=O)N)CC1
• Canonical SMILES: NC(=O)C1CCN(CC1)c1ccc(cn1)C(=O)NCCCc1ccccn1
• InChI: InChI=1S/C20H25N5O2/c21-19(26)15-8-12-25(13-9-15)18-7-6-16(14-24-18)20(27)23-11-3-5-17-4-1-2-10-22-17/h1-2,4,6-7,10,14-15H,3,5,8-9,11-13H2,(H2,21,26)(H,23,27)
• InChIKey: UXNQTCSPYDXMRS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(4-carbamoylpiperidin-1-yl)-N-[3-(pyridin-2-yl)propyl]pyridine-3-carboxamide
• IUPAC传统名: 6-(4-carbamoylpiperidin-1-yl)-N-[3-(pyridin-2-yl)propyl]pyridine-3-carboxamide
• 别名: 6-[4-(aminocarbonyl)-1-piperidinyl]-N-[3-(2-pyridinyl)propyl]nicotinamide

理论计算性质

JChem

• Acid pKa: 14.586855
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.77552295
• LogD (pH = 7.4): 0.9106127
• Log P: 0.9125057
• 摩尔折射率: 104.2103 cm^3
• 极化性: 39.16079 Å^3
• 极化表面积: 101.21 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.56
• LOG S: -4.28
• 极化表面积: 101.21 Å^2
• 可自由旋转的化学键: 7