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

• ChemBase编号: 865961
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: c1(C(=O)NCC2CCN(Cc3oc(cc3)C)CC2)cnc(N(C)C)cc1
• Canonical SMILES: Cc1ccc(o1)CN1CCC(CC1)CNC(=O)c1ccc(nc1)N(C)C
• InChI: InChI=1S/C20H28N4O2/c1-15-4-6-18(26-15)14-24-10-8-16(9-11-24)12-22-20(25)17-5-7-19(21-13-17)23(2)3/h4-7,13,16H,8-12,14H2,1-3H3,(H,22,25)
• InChIKey: USTOMHGHUODZLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(dimethylamino)-N-({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl)pyridine-3-carboxamide
• IUPAC传统名: 6-(dimethylamino)-N-({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl)pyridine-3-carboxamide
• 别名: 6-(dimethylamino)-N-({1-[(5-methyl-2-furyl)methyl]piperidin-4-yl}methyl)nicotinamide

理论计算性质

JChem

• Acid pKa: 14.624261
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.99106365
• LogD (pH = 7.4): 0.8581836
• Log P: 2.004079
• 摩尔折射率: 105.0406 cm^3
• 极化性: 38.99683 Å^3
• 极化表面积: 61.61 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: 2.91
• LOG S: -4.28
• 极化表面积: 61.61 Å^2
• 可自由旋转的化学键: 6