N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}-1-methyl-1H-1,2,3-benzotriazole-5-carboxamide

• ChemBase编号: 624668
• 分子式: C16H23N5O2
• 平均质量: 317.38612
• 单一同位素质量: 317.185175
• SMILES: n1nc2c(n1C)ccc(C(=O)NCCN1C(CO)CCCC1)c2
• Canonical SMILES: OCC1CCCCN1CCNC(=O)c1ccc2c(c1)nnn2C
• InChI: InChI=1S/C16H23N5O2/c1-20-15-6-5-12(10-14(15)18-19-20)16(23)17-7-9-21-8-3-2-4-13(21)11-22/h5-6,10,13,22H,2-4,7-9,11H2,1H3,(H,17,23)
• InChIKey: CSMOBYFNSWCQKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}-1-methyl-1H-1,2,3-benzotriazole-5-carboxamide
• IUPAC传统名: N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}-1-methyl-1,2,3-benzotriazole-5-carboxamide
• 别名: N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}-1-methyl-1H-1,2,3-benzotriazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.424822
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.7053449
• LogD (pH = 7.4): 0.05588439
• Log P: 0.7379503
• 摩尔折射率: 99.3728 cm^3
• 极化性: 34.51633 Å^3
• 极化表面积: 83.28 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.7
• LOG S: -2.11
• 极化表面积: 83.28 Å^2
• 可自由旋转的化学键: 5