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

• ChemBase编号: 504460
• 分子式: C17H23N5O2
• 平均质量: 329.39682
• 单一同位素质量: 329.185175
• SMILES: n1nn(cn1)CCC(=O)N1CC(COc2ccc(cc2)C)CCC1
• Canonical SMILES: Cc1ccc(cc1)OCC1CCCN(C1)C(=O)CCn1cnnn1
• InChI: InChI=1S/C17H23N5O2/c1-14-4-6-16(7-5-14)24-12-15-3-2-9-21(11-15)17(23)8-10-22-13-18-19-20-22/h4-7,13,15H,2-3,8-12H2,1H3
• InChIKey: AXIKJWRCIKTKEH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.3759072
• LogD (pH = 7.4): 1.3759073
• Log P: 1.3759073
• 摩尔折射率: 103.6788 cm^3
• 极化性: 34.50465 Å^3
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.22
• LOG S: -3.5
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 6