N-[2-(1-methylpiperidin-2-yl)ethyl]-6-[3-(1H-pyrazol-1-yl)azetidin-1-yl]pyridine-3-carboxamide

• ChemBase编号: 648305
• 分子式: C20H28N6O
• 平均质量: 368.47592
• 单一同位素质量: 368.23245955
• SMILES: N1(c2ncc(C(=O)NCCC3N(C)CCCC3)cc2)CC(n2nccc2)C1
• Canonical SMILES: CN1CCCCC1CCNC(=O)c1ccc(nc1)N1CC(C1)n1cccn1
• InChI: InChI=1S/C20H28N6O/c1-24-11-3-2-5-17(24)8-10-21-20(27)16-6-7-19(22-13-16)25-14-18(15-25)26-12-4-9-23-26/h4,6-7,9,12-13,17-18H,2-3,5,8,10-11,14-15H2,1H3,(H,21,27)
• InChIKey: LWLBYCDROPDZQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1-methylpiperidin-2-yl)ethyl]-6-[3-(1H-pyrazol-1-yl)azetidin-1-yl]pyridine-3-carboxamide
• IUPAC传统名: N-[2-(1-methylpiperidin-2-yl)ethyl]-6-[3-(pyrazol-1-yl)azetidin-1-yl]pyridine-3-carboxamide
• 别名: N-[2-(1-methylpiperidin-2-yl)ethyl]-6-[3-(1H-pyrazol-1-yl)azetidin-1-yl]nicotinamide

理论计算性质

JChem

• Acid pKa: 14.607822
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.7218367
• LogD (pH = 7.4): -0.15709366
• Log P: 1.6389517
• 摩尔折射率: 118.0086 cm^3
• 极化性: 40.05404 Å^3
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.32
• LOG S: -3.01
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 6