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

• ChemBase编号: 697383
• 分子式: C20H24ClN5O
• 平均质量: 385.89046
• 单一同位素质量: 385.16693809
• SMILES: c1(nnn(c1)C1CCN(C/C(=C/c2ccccc2)/Cl)CC1)C(=O)NC1CC1
• Canonical SMILES: Cl/C(=C\c1ccccc1)/CN1CCC(CC1)n1nnc(c1)C(=O)NC1CC1
• InChI: InChI=1S/C20H24ClN5O/c21-16(12-15-4-2-1-3-5-15)13-25-10-8-18(9-11-25)26-14-19(23-24-26)20(27)22-17-6-7-17/h1-5,12,14,17-18H,6-11,13H2,(H,22,27)/b16-12-
• InChIKey: HPBWOEOMVMYQFN-VBKFSLOCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.836144
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.98585635
• LogD (pH = 7.4): 2.383329
• Log P: 2.5439193
• 摩尔折射率: 119.2312 cm^3
• 极化性: 40.61353 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: 2.06
• LOG S: -5.04
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6