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

• ChemBase编号: 666706
• 分子式: C18H25N5O2
• 平均质量: 343.4234
• 单一同位素质量: 343.20082507
• SMILES: n1nn(c(n1)C)CCC(=O)N1CC(COc2cc(ccc2)C)CCC1
• Canonical SMILES: Cc1cccc(c1)OCC1CCCN(C1)C(=O)CCn1nnnc1C
• InChI: InChI=1S/C18H25N5O2/c1-14-5-3-7-17(11-14)25-13-16-6-4-9-22(12-16)18(24)8-10-23-15(2)19-20-21-23/h3,5,7,11,16H,4,6,8-10,12-13H2,1-2H3
• InChIKey: UGHGPNYUAXHGEH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)-1-[3-(3-methylphenoxymethyl)piperidin-1-yl]propan-1-one
• IUPAC传统名: 3-(5-methyl-1,2,3,4-tetrazol-1-yl)-1-[3-(3-methylphenoxymethyl)piperidin-1-yl]propan-1-one
• 别名: 3-[(3-methylphenoxy)methyl]-1-[3-(5-methyl-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): 1.4989713
• LogD (pH = 7.4): 1.498972
• Log P: 1.498972
• 摩尔折射率: 108.1195 cm^3
• 极化性: 36.263355 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: 1.95
• LOG S: -3.37
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 6