N-cyclopropyl-1-{1-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-yl]piperidin-4-yl}-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 355939
• 分子式: C21H27N5O2
• 平均质量: 381.47138
• 单一同位素质量: 381.21647513
• SMILES: c1(nnn(c1)C1CCN(CC1)C/C=C/c1c(OC)cccc1)C(=O)NC1CC1
• Canonical SMILES: COc1ccccc1/C=C/CN1CCC(CC1)n1nnc(c1)C(=O)NC1CC1
• InChI: InChI=1S/C21H27N5O2/c1-28-20-7-3-2-5-16(20)6-4-12-25-13-10-18(11-14-25)26-15-19(23-24-26)21(27)22-17-8-9-17/h2-7,15,17-18H,8-14H2,1H3,(H,22,27)/b6-4+
• InChIKey: JRJLMQAZVVVDIE-GQCTYLIASA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-1-{1-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-yl]piperidin-4-yl}-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-cyclopropyl-1-{1-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-yl]piperidin-4-yl}-1,2,3-triazole-4-carboxamide
• 别名: N-cyclopropyl-1-{1-[(2E)-3-(2-methoxyphenyl)-2-propen-1-yl]-4-piperidinyl}-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.836187
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.21320756
• LogD (pH = 7.4): 1.5354466
• Log P: 2.1494849
• 摩尔折射率: 120.9782 cm^3
• 极化性: 41.297337 Å^3
• 极化表面积: 72.28 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: 1.43
• LOG S: -4.83
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 6