2-(3-methoxypropyl)-1-{4-[(5-methyl-1H-1,2,3,4-tetrazol-1-yl)methyl]benzoyl}piperidine

• ChemBase编号: 424739
• 分子式: C19H27N5O2
• 平均质量: 357.44998
• 单一同位素质量: 357.21647513
• SMILES: n1(nnnc1C)Cc1ccc(C(=O)N2C(CCCOC)CCCC2)cc1
• Canonical SMILES: COCCCC1CCCCN1C(=O)c1ccc(cc1)Cn1nnnc1C
• InChI: InChI=1S/C19H27N5O2/c1-15-20-21-22-24(15)14-16-8-10-17(11-9-16)19(25)23-12-4-3-6-18(23)7-5-13-26-2/h8-11,18H,3-7,12-14H2,1-2H3
• InChIKey: MWVIUZQIZPPOPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methoxypropyl)-1-{4-[(5-methyl-1H-1,2,3,4-tetrazol-1-yl)methyl]benzoyl}piperidine
• IUPAC传统名: 2-(3-methoxypropyl)-1-{4-[(5-methyl-1,2,3,4-tetrazol-1-yl)methyl]benzoyl}piperidine
• 别名: 2-(3-methoxypropyl)-1-{4-[(5-methyl-1H-tetrazol-1-yl)methyl]benzoyl}piperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.9387213
• LogD (pH = 7.4): 1.938722
• Log P: 1.9387221
• 摩尔折射率: 113.8254 cm^3
• 极化性: 37.8943 Å^3
• 极化表面积: 73.14 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: 5
• 质子供体: 0
• Log P: 0.49
• LOG S: -2.23
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 7