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

• ChemBase编号: 419324
• 分子式: C21H27N5O
• 平均质量: 365.47198
• 单一同位素质量: 365.22156051
• SMILES: c1(nnn(c1)C1CCN(C/C(=C/c2ccccc2)/C)CC1)C(=O)NC1CC1
• Canonical SMILES: C/C(=C\c1ccccc1)/CN1CCC(CC1)n1nnc(c1)C(=O)NC1CC1
• InChI: InChI=1S/C21H27N5O/c1-16(13-17-5-3-2-4-6-17)14-25-11-9-19(10-12-25)26-15-20(23-24-26)21(27)22-18-7-8-18/h2-6,13,15,18-19H,7-12,14H2,1H3,(H,22,27)/b16-13+
• InChIKey: BOOPSNICNDYEEL-DTQAZKPQSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.836336
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.32779872
• LogD (pH = 7.4): 1.4228148
• Log P: 2.5505176
• 摩尔折射率: 118.797 cm^3
• 极化性: 40.61544 Å^3
• 极化表面积: 63.05 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: 1.91
• LOG S: -4.94
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6