ethyl 1-{4-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]butanoyl}piperidine-2-carboxylate

• ChemBase编号: 523003
• 分子式: C18H30N6O4
• 平均质量: 394.4686
• 单一同位素质量: 394.23285347
• SMILES: c1(n(nnn1)CCCC(=O)N1C(C(=O)OCC)CCCC1)CN1CCOCC1
• Canonical SMILES: CCOC(=O)C1CCCCN1C(=O)CCCn1nnnc1CN1CCOCC1
• InChI: InChI=1S/C18H30N6O4/c1-2-28-18(26)15-6-3-4-8-23(15)17(25)7-5-9-24-16(19-20-21-24)14-22-10-12-27-13-11-22/h15H,2-14H2,1H3
• InChIKey: KYTIBFBHBNKXHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-{4-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]butanoyl}piperidine-2-carboxylate
• IUPAC传统名: ethyl 1-{4-[5-(morpholin-4-ylmethyl)-1,2,3,4-tetrazol-1-yl]butanoyl}piperidine-2-carboxylate
• 别名: ethyl 1-{4-[5-(4-morpholinylmethyl)-1H-tetrazol-1-yl]butanoyl}-2-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -0.21240957
• LogD (pH = 7.4): -0.16479315
• Log P: -0.16415103
• 摩尔折射率: 115.123 cm^3
• 极化性: 39.540844 Å^3
• 极化表面积: 102.68 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 9
• 质子供体: 0
• Log P: 0.82
• LOG S: -1.06
• 极化表面积: 102.68 Å^2
• 可自由旋转的化学键: 7