1-[3-(4-methoxyphenoxymethyl)piperidin-1-yl]-3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)propan-1-one

• ChemBase编号: 610093
• 分子式: C18H25N5O3
• 平均质量: 359.4228
• 单一同位素质量: 359.19573969
• SMILES: n1nn(c(n1)C)CCC(=O)N1CC(COc2ccc(cc2)OC)CCC1
• Canonical SMILES: COc1ccc(cc1)OCC1CCCN(C1)C(=O)CCn1nnnc1C
• InChI: InChI=1S/C18H25N5O3/c1-14-19-20-21-23(14)11-9-18(24)22-10-3-4-15(12-22)13-26-17-7-5-16(25-2)6-8-17/h5-8,15H,3-4,9-13H2,1-2H3
• InChIKey: DBCIKIUBSNSOKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(4-methoxyphenoxymethyl)piperidin-1-yl]-3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)propan-1-one
• IUPAC传统名: 1-[3-(4-methoxyphenoxymethyl)piperidin-1-yl]-3-(5-methyl-1,2,3,4-tetrazol-1-yl)propan-1-one
• 别名: 3-[(4-methoxyphenoxy)methyl]-1-[3-(5-methyl-1H-tetrazol-1-yl)propanoyl]piperidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.8278787
• LogD (pH = 7.4): 0.8278794
• Log P: 0.8278794
• 摩尔折射率: 109.5415 cm^3
• 极化性: 37.039936 Å^3
• 极化表面积: 82.37 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: 6
• 质子供体: 0
• Log P: 1.45
• LOG S: -3.06
• 极化表面积: 82.37 Å^2
• 可自由旋转的化学键: 7