N-(2-{[1-(furan-2-ylmethyl)piperidin-3-yl]formamido}ethyl)pyridine-3-carboxamide

• ChemBase编号: 399605
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: C1(C(=O)NCCNC(=O)c2cnccc2)CN(Cc2occc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)Cc1ccco1)NCCNC(=O)c1cccnc1
• InChI: InChI=1S/C19H24N4O3/c24-18(15-4-1-7-20-12-15)21-8-9-22-19(25)16-5-2-10-23(13-16)14-17-6-3-11-26-17/h1,3-4,6-7,11-12,16H,2,5,8-10,13-14H2,(H,21,24)(H,22,25)
• InChIKey: GPSLUCOGYCBIME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{[1-(furan-2-ylmethyl)piperidin-3-yl]formamido}ethyl)pyridine-3-carboxamide
• IUPAC传统名: N-(2-{[1-(furan-2-ylmethyl)piperidin-3-yl]formamido}ethyl)pyridine-3-carboxamide
• 别名: N-[2-({[1-(2-furylmethyl)-3-piperidinyl]carbonyl}amino)ethyl]nicotinamide

理论计算性质

JChem

• Acid pKa: 13.798213
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.671127
• LogD (pH = 7.4): -0.93223405
• Log P: 0.2790056
• 摩尔折射率: 97.8456 cm^3
• 极化性: 37.323196 Å^3
• 极化表面积: 87.47 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.33
• LOG S: -3.39
• 极化表面积: 87.47 Å^2
• 可自由旋转的化学键: 7