1-[2-(morpholin-4-yl)ethyl]-6-oxo-N-(1H-1,2,3,4-tetrazol-5-ylmethyl)piperidine-3-carboxamide

• ChemBase编号: 648382
• 分子式: C14H23N7O3
• 平均质量: 337.37752
• 单一同位素质量: 337.18623763
• SMILES: n1nc([nH]n1)CNC(=O)C1CN(C(=O)CC1)CCN1CCOCC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CCN1CCOCC1)NCc1nnn[nH]1
• InChI: InChI=1S/C14H23N7O3/c22-13-2-1-11(14(23)15-9-12-16-18-19-17-12)10-21(13)4-3-20-5-7-24-8-6-20/h11H,1-10H2,(H,15,23)(H,16,17,18,19)
• InChIKey: GUXHODNLRVOGHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(morpholin-4-yl)ethyl]-6-oxo-N-(1H-1,2,3,4-tetrazol-5-ylmethyl)piperidine-3-carboxamide
• IUPAC传统名: 1-[2-(morpholin-4-yl)ethyl]-6-oxo-N-(1H-1,2,3,4-tetrazol-5-ylmethyl)piperidine-3-carboxamide
• 别名: 1-[2-(4-morpholinyl)ethyl]-6-oxo-N-(1H-tetrazol-5-ylmethyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 4.1106167
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -4.0480037
• LogD (pH = 7.4): -3.886149
• Log P: -4.1018524
• 摩尔折射率: 87.8542 cm^3
• 极化性: 32.656734 Å^3
• 极化表面积: 116.34 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: -2.66
• LOG S: -0.7
• 极化表面积: 116.34 Å^2
• 可自由旋转的化学键: 6