2-{1-[1-(diphenylmethyl)-1H-1,2,3-triazole-4-carbonyl]piperidin-2-yl}pyridine

• ChemBase编号: 408029
• 分子式: C26H25N5O
• 平均质量: 423.5096
• 单一同位素质量: 423.20591045
• SMILES: c1(C(=O)N2C(c3ncccc3)CCCC2)nnn(c1)C(c1ccccc1)c1ccccc1
• Canonical SMILES: O=C(N1CCCCC1c1ccccn1)c1nnn(c1)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C26H25N5O/c32-26(30-18-10-8-16-24(30)22-15-7-9-17-27-22)23-19-31(29-28-23)25(20-11-3-1-4-12-20)21-13-5-2-6-14-21/h1-7,9,11-15,17,19,24-25H,8,10,16,18H2
• InChIKey: KEMSIZVNNJUSHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[1-(diphenylmethyl)-1H-1,2,3-triazole-4-carbonyl]piperidin-2-yl}pyridine
• IUPAC传统名: 2-{1-[1-(diphenylmethyl)-1,2,3-triazole-4-carbonyl]piperidin-2-yl}pyridine
• 别名: 2-(1-{[1-(diphenylmethyl)-1H-1,2,3-triazol-4-yl]carbonyl}-2-piperidinyl)pyridine

理论计算性质

JChem

• Log P: 4.863381
• 摩尔折射率: 134.5344 cm^3
• 极化性: 47.219093 Å^3
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.8491187
• LogD (pH = 7.4): 4.8631983

Provided by Chembridge

• Log P: 3.38
• LOG S: -6.32
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 0