N-{[4-(3-methoxypropyl)-4H-1,2,4-triazol-3-yl]methyl}-4-(piperidin-3-yl)benzamide

• ChemBase编号: 674307
• 分子式: C19H27N5O2
• 平均质量: 357.44998
• 单一同位素质量: 357.21647513
• SMILES: c1(n(cnn1)CCCOC)CNC(=O)c1ccc(cc1)C1CNCCC1
• Canonical SMILES: COCCCn1cnnc1CNC(=O)c1ccc(cc1)C1CCCNC1
• InChI: InChI=1S/C19H27N5O2/c1-26-11-3-10-24-14-22-23-18(24)13-21-19(25)16-7-5-15(6-8-16)17-4-2-9-20-12-17/h5-8,14,17,20H,2-4,9-13H2,1H3,(H,21,25)
• InChIKey: NNVBKXZWCKIXBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(3-methoxypropyl)-4H-1,2,4-triazol-3-yl]methyl}-4-(piperidin-3-yl)benzamide
• IUPAC传统名: N-{[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]methyl}-4-(piperidin-3-yl)benzamide
• 别名: N-{[4-(3-methoxypropyl)-4H-1,2,4-triazol-3-yl]methyl}-4-piperidin-3-ylbenzamide

理论计算性质

JChem

• Acid pKa: 14.940694
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.0325267
• LogD (pH = 7.4): -2.3208487
• Log P: 0.185959
• 摩尔折射率: 103.2933 cm^3
• 极化性: 38.441303 Å^3
• 极化表面积: 81.07 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.73
• LOG S: -2.43
• 极化表面积: 81.07 Å^2
• 可自由旋转的化学键: 8