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

• ChemBase编号: 675044
• 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)NCCN2CCC(CC2)c2ccccc2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)n1cnnc1)NCCN1CCC(CC1)c1ccccc1
• InChI: InChI=1S/C22H25N5O/c28-22(20-6-8-21(9-7-20)27-16-24-25-17-27)23-12-15-26-13-10-19(11-14-26)18-4-2-1-3-5-18/h1-9,16-17,19H,10-15H2,(H,23,28)
• InChIKey: YCGVRXWRZYRRAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-phenylpiperidin-1-yl)ethyl]-4-(4H-1,2,4-triazol-4-yl)benzamide
• IUPAC传统名: N-[2-(4-phenylpiperidin-1-yl)ethyl]-4-(1,2,4-triazol-4-yl)benzamide
• 别名: N-[2-(4-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): -0.50937635
• LogD (pH = 7.4): 1.2648422
• Log P: 2.1401088
• 摩尔折射率: 123.0024 cm^3
• 极化性: 42.57942 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: 1.92
• LOG S: -3.58
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6