N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-3-(piperidin-3-yl)benzamide

• ChemBase编号: 707066
• 分子式: C16H21N5O
• 平均质量: 299.37084
• 单一同位素质量: 299.17461032
• SMILES: n1c(n[nH]c1C)CNC(=O)c1cc(C2CNCCC2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)C1CCCNC1)NCc1n[nH]c(n1)C
• InChI: InChI=1S/C16H21N5O/c1-11-19-15(21-20-11)10-18-16(22)13-5-2-4-12(8-13)14-6-3-7-17-9-14/h2,4-5,8,14,17H,3,6-7,9-10H2,1H3,(H,18,22)(H,19,20,21)
• InChIKey: CFIQLWPMXFBUJK-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]-3-(piperidin-3-yl)benzamide
• IUPAC传统名: N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-3-(piperidin-3-yl)benzamide
• 别名: N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-3-piperidin-3-ylbenzamide

理论计算性质

JChem

• Acid pKa: 8.994611
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.1445677
• LogD (pH = 7.4): -1.2718366
• Log P: -0.030273741
• 摩尔折射率: 86.8026 cm^3
• 极化性: 32.21225 Å^3
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.64
• LOG S: -1.93
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 4