1-{1-[(2Z)-3-(3-fluorophenyl)prop-2-enoyl]piperidin-4-yl}-N-(2-methoxyethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 443846
• 分子式: C20H24FN5O3
• 平均质量: 401.4346632
• 单一同位素质量: 401.18631787
• SMILES: c1(nnn(c1)C1CCN(C(=O)/C=C\c2cc(F)ccc2)CC1)C(=O)NCCOC
• Canonical SMILES: COCCNC(=O)c1nnn(c1)C1CCN(CC1)C(=O)/C=C\c1cccc(c1)F
• InChI: InChI=1S/C20H24FN5O3/c1-29-12-9-22-20(28)18-14-26(24-23-18)17-7-10-25(11-8-17)19(27)6-5-15-3-2-4-16(21)13-15/h2-6,13-14,17H,7-12H2,1H3,(H,22,28)/b6-5-
• InChIKey: WQODEXSNYDIAOQ-WAYWQWQTSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(2Z)-3-(3-fluorophenyl)prop-2-enoyl]piperidin-4-yl}-N-(2-methoxyethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-{1-[(2Z)-3-(3-fluorophenyl)prop-2-enoyl]piperidin-4-yl}-N-(2-methoxyethyl)-1,2,3-triazole-4-carboxamide
• 别名: 1-{1-[(2Z)-3-(3-fluorophenyl)-2-propenoyl]-4-piperidinyl}-N-(2-methoxyethyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.695523
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1892545
• LogD (pH = 7.4): 1.189236
• Log P: 1.1892556
• 摩尔折射率: 118.3199 cm^3
• 极化性: 39.7063 Å^3
• 极化表面积: 89.35 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: 6
• 质子供体: 1
• Log P: 2.08
• LOG S: -5.08
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 6