4-cyano-N-(1-methyl-1H-1,2,3-benzotriazol-5-yl)-4-phenylpiperidine-1-carboxamide

• ChemBase编号: 855016
• 分子式: C20H20N6O
• 平均质量: 360.4124
• 单一同位素质量: 360.16985929
• SMILES: n1nc2c(n1C)ccc(NC(=O)N1CCC(C#N)(CC1)c1ccccc1)c2
• Canonical SMILES: N#CC1(CCN(CC1)C(=O)Nc1ccc2c(c1)nnn2C)c1ccccc1
• InChI: InChI=1S/C20H20N6O/c1-25-18-8-7-16(13-17(18)23-24-25)22-19(27)26-11-9-20(14-21,10-12-26)15-5-3-2-4-6-15/h2-8,13H,9-12H2,1H3,(H,22,27)
• InChIKey: ICLNTJPLJSJGLL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-cyano-N-(1-methyl-1H-1,2,3-benzotriazol-5-yl)-4-phenylpiperidine-1-carboxamide
• IUPAC传统名: 4-cyano-N-(1-methyl-1,2,3-benzotriazol-5-yl)-4-phenylpiperidine-1-carboxamide
• 别名: 4-cyano-N-(1-methyl-1H-1,2,3-benzotriazol-5-yl)-4-phenylpiperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.837517
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5973492
• LogD (pH = 7.4): 2.5973516
• Log P: 2.597353
• 摩尔折射率: 114.5644 cm^3
• 极化性: 39.455524 Å^3
• 极化表面积: 86.84 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.38
• LOG S: -3.27
• 极化表面积: 86.84 Å^2
• 可自由旋转的化学键: 2