ethyl 4-(2-phenylethyl)-1-[4-(1H-1,2,3,4-tetrazol-1-ylmethyl)benzoyl]piperidine-4-carboxylate

• ChemBase编号: 547772
• 分子式: C25H29N5O3
• 平均质量: 447.52946
• 单一同位素质量: 447.22703981
• SMILES: n1nn(cn1)Cc1ccc(C(=O)N2CCC(C(=O)OCC)(CC2)CCc2ccccc2)cc1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)C(=O)c1ccc(cc1)Cn1cnnn1)CCc1ccccc1
• InChI: InChI=1S/C25H29N5O3/c1-2-33-24(32)25(13-12-20-6-4-3-5-7-20)14-16-29(17-15-25)23(31)22-10-8-21(9-11-22)18-30-19-26-27-28-30/h3-11,19H,2,12-18H2,1H3
• InChIKey: SVJBHBDOKQUMRL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-(2-phenylethyl)-1-[4-(1H-1,2,3,4-tetrazol-1-ylmethyl)benzoyl]piperidine-4-carboxylate
• IUPAC传统名: ethyl 4-(2-phenylethyl)-1-[4-(1,2,3,4-tetrazol-1-ylmethyl)benzoyl]piperidine-4-carboxylate
• 别名: ethyl 4-(2-phenylethyl)-1-[4-(1H-tetrazol-1-ylmethyl)benzoyl]-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.5299451
• LogD (pH = 7.4): 3.5299456
• Log P: 3.5299456
• 摩尔折射率: 138.7166 cm^3
• 极化性: 47.633842 Å^3
• 极化表面积: 90.21 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: 7
• 质子供体: 0
• Log P: 3.07
• LOG S: -5.12
• 极化表面积: 90.21 Å^2
• 可自由旋转的化学键: 7