N-({1-[(2E)-3-(furan-2-yl)prop-2-en-1-yl]piperidin-3-yl}methyl)-5-methylpyrazine-2-carboxamide

• ChemBase编号: 764124
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: c1(C(=O)NCC2CN(C/C=C/c3occc3)CCC2)ncc(nc1)C
• Canonical SMILES: Cc1cnc(cn1)C(=O)NCC1CCCN(C1)C/C=C/c1ccco1
• InChI: InChI=1S/C19H24N4O2/c1-15-11-21-18(13-20-15)19(24)22-12-16-5-2-8-23(14-16)9-3-6-17-7-4-10-25-17/h3-4,6-7,10-11,13,16H,2,5,8-9,12,14H2,1H3,(H,22,24)/b6-3+
• InChIKey: ASOOJGBPVHQMRD-ZZXKWVIFSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(2E)-3-(furan-2-yl)prop-2-en-1-yl]piperidin-3-yl}methyl)-5-methylpyrazine-2-carboxamide
• IUPAC传统名: N-({1-[(2E)-3-(furan-2-yl)prop-2-en-1-yl]piperidin-3-yl}methyl)-5-methylpyrazine-2-carboxamide
• 别名: N-({1-[(2E)-3-(2-furyl)prop-2-en-1-yl]piperidin-3-yl}methyl)-5-methylpyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.870545
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.238882
• LogD (pH = 7.4): 0.495361
• Log P: 1.0530368
• 摩尔折射率: 97.4312 cm^3
• 极化性: 36.8101 Å^3
• 极化表面积: 71.26 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: 5
• 质子供体: 1
• Log P: 2.46
• LOG S: -3.78
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 6