5-methyl-1-{2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}-5-phenylpiperidin-2-one

• ChemBase编号: 760880
• 分子式: C16H21N5OS
• 平均质量: 331.43584
• 单一同位素质量: 331.14668132
• SMILES: c1(n(nnn1)C)SCCN1C(=O)CCC(C1)(c1ccccc1)C
• Canonical SMILES: O=C1CCC(CN1CCSc1nnnn1C)(C)c1ccccc1
• InChI: InChI=1S/C16H21N5OS/c1-16(13-6-4-3-5-7-13)9-8-14(22)21(12-16)10-11-23-15-17-18-19-20(15)2/h3-7H,8-12H2,1-2H3
• InChIKey: WGVXTBMSFGQRGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-1-{2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}-5-phenylpiperidin-2-one
• IUPAC传统名: 5-methyl-1-{2-[(1-methyl-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}-5-phenylpiperidin-2-one
• 别名: 5-methyl-1-{2-[(1-methyl-1H-tetrazol-5-yl)thio]ethyl}-5-phenylpiperidin-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1993814
• LogD (pH = 7.4): 2.1993816
• Log P: 2.1993816
• 摩尔折射率: 104.7213 cm^3
• 极化性: 35.045025 Å^3
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.64
• LOG S: -3.53
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 5