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

• ChemBase编号: 507202
• 分子式: C18H25N5O2
• 平均质量: 343.4234
• 单一同位素质量: 343.20082507
• SMILES: n1(c2cc(C(=O)NCCCN3C(CO)CCCC3)ccc2)cnnc1
• Canonical SMILES: OCC1CCCCN1CCCNC(=O)c1cccc(c1)n1cnnc1
• InChI: InChI=1S/C18H25N5O2/c24-12-17-6-1-2-9-22(17)10-4-8-19-18(25)15-5-3-7-16(11-15)23-13-20-21-14-23/h3,5,7,11,13-14,17,24H,1-2,4,6,8-10,12H2,(H,19,25)
• InChIKey: ICXIMLQBTJYGRZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.866527
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.0633347
• LogD (pH = 7.4): -1.4804828
• Log P: 0.14891046
• 摩尔折射率: 109.1867 cm^3
• 极化性: 37.3587 Å^3
• 极化表面积: 83.28 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: 5
• 质子供体: 2
• Log P: 1.29
• LOG S: -2.81
• 极化表面积: 83.28 Å^2
• 可自由旋转的化学键: 7