N-methyl-2-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]-N-[2-(piperidin-1-yl)ethyl]acetamide

• ChemBase编号: 524356
• 分子式: C16H29N7O2
• 平均质量: 351.44716
• 单一同位素质量: 351.2382732
• SMILES: n1(c(nnn1)CN1CCOCC1)CC(=O)N(CCN1CCCCC1)C
• Canonical SMILES: CN(C(=O)Cn1nnnc1CN1CCOCC1)CCN1CCCCC1
• InChI: InChI=1S/C16H29N7O2/c1-20(7-8-21-5-3-2-4-6-21)16(24)14-23-15(17-18-19-23)13-22-9-11-25-12-10-22/h2-14H2,1H3
• InChIKey: QPPJQMVZCYDHNI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]-N-[2-(piperidin-1-yl)ethyl]acetamide
• IUPAC传统名: N-methyl-2-[5-(morpholin-4-ylmethyl)-1,2,3,4-tetrazol-1-yl]-N-[2-(piperidin-1-yl)ethyl]acetamide
• 别名: N-methyl-2-[5-(4-morpholinylmethyl)-1H-tetrazol-1-yl]-N-[2-(1-piperidinyl)ethyl]acetamide

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -3.750458
• LogD (pH = 7.4): -1.983698
• Log P: -0.86382204
• 摩尔折射率: 108.3401 cm^3
• 极化性: 36.557766 Å^3
• 极化表面积: 79.62 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: 8
• 质子供体: 0
• Log P: 0.62
• LOG S: 1.78
• 极化表面积: 79.62 Å^2
• 可自由旋转的化学键: 7