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

• ChemBase编号: 670144
• 分子式: C18H25N5O2
• 平均质量: 343.4234
• 单一同位素质量: 343.20082507
• SMILES: n1c(n[nH]c1)c1ccc(C(=O)NCCCN2C(CO)CCCC2)cc1
• Canonical SMILES: OCC1CCCCN1CCCNC(=O)c1ccc(cc1)c1n[nH]cn1
• InChI: InChI=1S/C18H25N5O2/c24-12-16-4-1-2-10-23(16)11-3-9-19-18(25)15-7-5-14(6-8-15)17-20-13-21-22-17/h5-8,13,16,24H,1-4,9-12H2,(H,19,25)(H,20,21,22)
• InChIKey: YUFDFTAZCFNRDD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.579955
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.0522678
• LogD (pH = 7.4): -0.40030777
• Log P: 0.7815648
• 摩尔折射率: 109.2947 cm^3
• 极化性: 37.35331 Å^3
• 极化表面积: 94.14 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: 3
• Log P: 2.1
• LOG S: -3.5
• 极化表面积: 94.14 Å^2
• 可自由旋转的化学键: 7