3-(1-methylpiperidin-3-yl)-N-(1H-1,2,3,4-tetrazol-5-ylmethyl)propanamide

• ChemBase编号: 483730
• 分子式: C11H20N6O
• 平均质量: 252.3161
• 单一同位素质量: 252.16985929
• SMILES: n1nc([nH]n1)CNC(=O)CCC1CN(CCC1)C
• Canonical SMILES: CN1CCCC(C1)CCC(=O)NCc1nnn[nH]1
• InChI: InChI=1S/C11H20N6O/c1-17-6-2-3-9(8-17)4-5-11(18)12-7-10-13-15-16-14-10/h9H,2-8H2,1H3,(H,12,18)(H,13,14,15,16)
• InChIKey: DBUUSPHRFNJBJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-methylpiperidin-3-yl)-N-(1H-1,2,3,4-tetrazol-5-ylmethyl)propanamide
• IUPAC传统名: 3-(1-methylpiperidin-3-yl)-N-(1H-1,2,3,4-tetrazol-5-ylmethyl)propanamide
• 别名: 3-(1-methyl-3-piperidinyl)-N-(1H-tetrazol-5-ylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 4.113309
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.5848265
• LogD (pH = 7.4): -2.5554047
• Log P: -2.5633967
• 摩尔折射率: 70.3882 cm^3
• 极化性: 25.857851 Å^3
• 极化表面积: 86.8 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: -0.81
• LOG S: -1.66
• 极化表面积: 86.8 Å^2
• 可自由旋转的化学键: 5