N-({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl)-2-oxo-6-(propan-2-yl)-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 377655
• 分子式: C21H29N3O3
• 平均质量: 371.47326
• 单一同位素质量: 371.2208918
• SMILES: c1(c(=O)[nH]c(cc1)C(C)C)C(=O)NCC1CCN(Cc2oc(cc2)C)CC1
• Canonical SMILES: Cc1ccc(o1)CN1CCC(CC1)CNC(=O)c1ccc([nH]c1=O)C(C)C
• InChI: InChI=1S/C21H29N3O3/c1-14(2)19-7-6-18(21(26)23-19)20(25)22-12-16-8-10-24(11-9-16)13-17-5-4-15(3)27-17/h4-7,14,16H,8-13H2,1-3H3,(H,22,25)(H,23,26)
• InChIKey: AGYSGXQWMIGOQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl)-2-oxo-6-(propan-2-yl)-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: 6-isopropyl-N-({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl)-2-oxo-1H-pyridine-3-carboxamide
• 别名: 6-isopropyl-N-({1-[(5-methyl-2-furyl)methyl]piperidin-4-yl}methyl)-2-oxo-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.697527
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.3098502
• LogD (pH = 7.4): 0.43760824
• Log P: 1.5820943
• 摩尔折射率: 108.0755 cm^3
• 极化性: 40.42757 Å^3
• 极化表面积: 74.58 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: 2
• Log P: 1.63
• LOG S: -3.3
• 极化表面积: 78.34 Å^2
• 可自由旋转的化学键: 6