3-methyl-N-({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl)pyridine-4-carboxamide

• ChemBase编号: 376597
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: C(=O)(c1c(cncc1)C)NCC1CCN(Cc2oc(cc2)C)CC1
• Canonical SMILES: Cc1ccc(o1)CN1CCC(CC1)CNC(=O)c1ccncc1C
• InChI: InChI=1S/C19H25N3O2/c1-14-11-20-8-5-18(14)19(23)21-12-16-6-9-22(10-7-16)13-17-4-3-15(2)24-17/h3-5,8,11,16H,6-7,9-10,12-13H2,1-2H3,(H,21,23)
• InChIKey: ZHNLPKVBMKNOQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-N-({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl)pyridine-4-carboxamide
• IUPAC传统名: 3-methyl-N-({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl)pyridine-4-carboxamide
• 别名: 3-methyl-N-({1-[(5-methyl-2-furyl)methyl]piperidin-4-yl}methyl)isonicotinamide

理论计算性质

JChem

• Acid pKa: 14.536702
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.0872504
• LogD (pH = 7.4): 0.6704488
• Log P: 1.8149991
• 摩尔折射率: 95.3397 cm^3
• 极化性: 35.93828 Å^3
• 极化表面积: 58.37 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: 1.98
• LOG S: -3.28
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 5