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

• ChemBase编号: 492678
• 分子式: C20H24FN5O3
• 平均质量: 401.4346632
• 单一同位素质量: 401.18631787
• SMILES: c1(nnn(c1)C1CN(C(=O)/C=C\c2cc(F)ccc2)CCC1)C(=O)NCCOC
• Canonical SMILES: COCCNC(=O)c1nnn(c1)C1CCCN(C1)C(=O)/C=C\c1cccc(c1)F
• InChI: InChI=1S/C20H24FN5O3/c1-29-11-9-22-20(28)18-14-26(24-23-18)17-6-3-10-25(13-17)19(27)8-7-15-4-2-5-16(21)12-15/h2,4-5,7-8,12,14,17H,3,6,9-11,13H2,1H3,(H,22,28)/b8-7-
• InChIKey: KQXIQLFUCJSPOY-FPLPWBNLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.693323
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6466575
• LogD (pH = 7.4): 1.6466389
• Log P: 1.6466585
• 摩尔折射率: 118.0991 cm^3
• 极化性: 39.70625 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: 2.23
• LOG S: -5.08
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 6