1-(diphenylmethyl)-N-(1-phenylpiperidin-4-yl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 470917
• 分子式: C27H27N5O
• 平均质量: 437.53618
• 单一同位素质量: 437.22156051
• SMILES: n1(nnc(c1)C(=O)NC1CCN(CC1)c1ccccc1)C(c1ccccc1)c1ccccc1
• Canonical SMILES: O=C(c1nnn(c1)C(c1ccccc1)c1ccccc1)NC1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C27H27N5O/c33-27(28-23-16-18-31(19-17-23)24-14-8-3-9-15-24)25-20-32(30-29-25)26(21-10-4-1-5-11-21)22-12-6-2-7-13-22/h1-15,20,23,26H,16-19H2,(H,28,33)
• InChIKey: IBNXMKFBMCEDDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(diphenylmethyl)-N-(1-phenylpiperidin-4-yl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-(diphenylmethyl)-N-(1-phenylpiperidin-4-yl)-1,2,3-triazole-4-carboxamide
• 别名: 1-(diphenylmethyl)-N-(1-phenyl-4-piperidinyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.816091
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.695077
• LogD (pH = 7.4): 4.9035935
• Log P: 4.9070363
• 摩尔折射率: 141.7665 cm^3
• 极化性: 49.26635 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: 4
• 质子供体: 1
• Log P: 4.01
• LOG S: -7.43
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6