N-[2-(3-phenylpiperidin-1-yl)ethyl]-4-(4H-1,2,4-triazol-4-yl)benzamide

• ChemBase编号: 692655
• 分子式: C22H25N5O
• 平均质量: 375.4668
• 单一同位素质量: 375.20591045
• SMILES: n1(cnnc1)c1ccc(C(=O)NCCN2CC(c3ccccc3)CCC2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)n1cnnc1)NCCN1CCCC(C1)c1ccccc1
• InChI: InChI=1S/C22H25N5O/c28-22(19-8-10-21(11-9-19)27-16-24-25-17-27)23-12-14-26-13-4-7-20(15-26)18-5-2-1-3-6-18/h1-3,5-6,8-11,16-17,20H,4,7,12-15H2,(H,23,28)
• InChIKey: BQJARPDGHFIUMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3-phenylpiperidin-1-yl)ethyl]-4-(4H-1,2,4-triazol-4-yl)benzamide
• IUPAC传统名: N-[2-(3-phenylpiperidin-1-yl)ethyl]-4-(1,2,4-triazol-4-yl)benzamide
• 别名: N-[2-(3-phenylpiperidin-1-yl)ethyl]-4-(4H-1,2,4-triazol-4-yl)benzamide

理论计算性质

JChem

• Acid pKa: 15.425041
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.53513914
• LogD (pH = 7.4): 1.2341042
• Log P: 2.2180624
• 摩尔折射率: 122.9254 cm^3
• 极化性: 42.57871 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: 2.32
• LOG S: -3.92
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6