N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-6-oxo-1-(3-phenylpropyl)piperidine-3-carboxamide

• ChemBase编号: 772570
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: n1c(n[nH]c1C)CNC(=O)C1CN(C(=O)CC1)CCCc1ccccc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CCCc1ccccc1)NCc1n[nH]c(n1)C
• InChI: InChI=1S/C19H25N5O2/c1-14-21-17(23-22-14)12-20-19(26)16-9-10-18(25)24(13-16)11-5-8-15-6-3-2-4-7-15/h2-4,6-7,16H,5,8-13H2,1H3,(H,20,26)(H,21,22,23)
• InChIKey: HMHBSUSHPCDBND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-6-oxo-1-(3-phenylpropyl)piperidine-3-carboxamide
• IUPAC传统名: N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-6-oxo-1-(3-phenylpropyl)piperidine-3-carboxamide
• 别名: N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-6-oxo-1-(3-phenylpropyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 9.045228
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4345272
• LogD (pH = 7.4): 1.4255362
• Log P: 1.4349844
• 摩尔折射率: 99.9545 cm^3
• 极化性: 37.72699 Å^3
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.63
• LOG S: -2.33
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 7