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

• ChemBase编号: 335343
• 分子式: C23H31N5O
• 平均质量: 393.52514
• 单一同位素质量: 393.25286064
• SMILES: c1(nnn(c1)CCC1N(C/C(=C/c2ccccc2)/C)CCCC1)C(=O)NC1CC1
• Canonical SMILES: C/C(=C\c1ccccc1)/CN1CCCCC1CCn1nnc(c1)C(=O)NC1CC1
• InChI: InChI=1S/C23H31N5O/c1-18(15-19-7-3-2-4-8-19)16-27-13-6-5-9-21(27)12-14-28-17-22(25-26-28)23(29)24-20-10-11-20/h2-4,7-8,15,17,20-21H,5-6,9-14,16H2,1H3,(H,24,29)/b18-15+
• InChIKey: IQTJJMIDGAMJNG-OBGWFSINSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.843976
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.25089952
• LogD (pH = 7.4): 1.7782553
• Log P: 3.5124488
• 摩尔折射率: 128.0426 cm^3
• 极化性: 44.30022 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.49
• LOG S: -4.71
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 8