N-[2-(1-methylpiperidin-2-yl)ethyl]-6-{1-oxa-7-azaspiro[3.5]nonan-7-yl}pyridine-3-carboxamide

• ChemBase编号: 680122
• 分子式: C21H32N4O2
• 平均质量: 372.50438
• 单一同位素质量: 372.25252628
• SMILES: N1(c2ncc(C(=O)NCCC3N(C)CCCC3)cc2)CCC2(OCC2)CC1
• Canonical SMILES: CN1CCCCC1CCNC(=O)c1ccc(nc1)N1CCC2(CC1)CCO2
• InChI: InChI=1S/C21H32N4O2/c1-24-12-3-2-4-18(24)7-11-22-20(26)17-5-6-19(23-16-17)25-13-8-21(9-14-25)10-15-27-21/h5-6,16,18H,2-4,7-15H2,1H3,(H,22,26)
• InChIKey: IPYQNLKSXSTGEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1-methylpiperidin-2-yl)ethyl]-6-{1-oxa-7-azaspiro[3.5]nonan-7-yl}pyridine-3-carboxamide
• IUPAC传统名: N-[2-(1-methylpiperidin-2-yl)ethyl]-6-{1-oxa-7-azaspiro[3.5]nonan-7-yl}pyridine-3-carboxamide
• 别名: N-[2-(1-methylpiperidin-2-yl)ethyl]-6-(1-oxa-7-azaspiro[3.5]non-7-yl)nicotinamide

理论计算性质

JChem

• Acid pKa: 14.615062
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.0722835
• LogD (pH = 7.4): -0.5019389
• Log P: 1.2945182
• 摩尔折射率: 108.5765 cm^3
• 极化性: 41.059925 Å^3
• 极化表面积: 57.7 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: 1.84
• LOG S: -3.49
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 5