ethyl 3-[(3-methoxyphenyl)methyl]-1-[2-(1H-1,2,3,4-tetrazol-1-yl)acetyl]piperidine-3-carboxylate

• ChemBase编号: 418412
• 分子式: C19H25N5O4
• 平均质量: 387.4329
• 单一同位素质量: 387.19065431
• SMILES: C1(CN(C(=O)Cn2nnnc2)CCC1)(C(=O)OCC)Cc1cc(OC)ccc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)Cn1cnnn1)Cc1cccc(c1)OC
• InChI: InChI=1S/C19H25N5O4/c1-3-28-18(26)19(11-15-6-4-7-16(10-15)27-2)8-5-9-23(13-19)17(25)12-24-14-20-21-22-24/h4,6-7,10,14H,3,5,8-9,11-13H2,1-2H3
• InChIKey: MBEPCJSEPLIUOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-[(3-methoxyphenyl)methyl]-1-[2-(1H-1,2,3,4-tetrazol-1-yl)acetyl]piperidine-3-carboxylate
• IUPAC传统名: ethyl 3-[(3-methoxyphenyl)methyl]-1-[2-(1,2,3,4-tetrazol-1-yl)acetyl]piperidine-3-carboxylate
• 别名: ethyl 3-(3-methoxybenzyl)-1-(1H-tetrazol-1-ylacetyl)-3-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.1795402
• LogD (pH = 7.4): 1.1795403
• Log P: 1.1795403
• 摩尔折射率: 114.6406 cm^3
• 极化性: 39.0784 Å^3
• 极化表面积: 99.44 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 2.72
• LOG S: -1.98
• 极化表面积: 99.44 Å^2
• 可自由旋转的化学键: 5