N-ethyl-2-[3-(2-hydroxyethyl)-4-[(5-methylfuran-2-yl)methyl]piperazin-1-yl]pyridine-4-carboxamide

• ChemBase编号: 373154
• 分子式: C20H28N4O3
• 平均质量: 372.46132
• 单一同位素质量: 372.21614078
• SMILES: N1(c2cc(C(=O)NCC)ccn2)CC(N(Cc2oc(cc2)C)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(o1)C)c1nccc(c1)C(=O)NCC
• InChI: InChI=1S/C20H28N4O3/c1-3-21-20(26)16-6-8-22-19(12-16)24-10-9-23(17(13-24)7-11-25)14-18-5-4-15(2)27-18/h4-6,8,12,17,25H,3,7,9-11,13-14H2,1-2H3,(H,21,26)
• InChIKey: IWMKNFUMRJONDN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.305006
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.73326695
• LogD (pH = 7.4): 0.85697865
• Log P: 1.1502246
• 摩尔折射率: 106.3981 cm^3
• 极化性: 39.631424 Å^3
• 极化表面积: 81.84 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: -0.99
• LOG S: -2.38
• 极化表面积: 81.84 Å^2
• 可自由旋转的化学键: 7