1-{4-[(3-methylphenyl)sulfanyl]piperidin-1-yl}-4-(1H-1,2,3,4-tetrazol-1-yl)butan-1-one

• ChemBase编号: 827479
• 分子式: C17H23N5OS
• 平均质量: 345.46242
• 单一同位素质量: 345.16233138
• SMILES: n1nn(cn1)CCCC(=O)N1CCC(Sc2cc(ccc2)C)CC1
• Canonical SMILES: Cc1cccc(c1)SC1CCN(CC1)C(=O)CCCn1cnnn1
• InChI: InChI=1S/C17H23N5OS/c1-14-4-2-5-16(12-14)24-15-7-10-21(11-8-15)17(23)6-3-9-22-13-18-19-20-22/h2,4-5,12-13,15H,3,6-11H2,1H3
• InChIKey: ZUFMETMVDIBNST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(3-methylphenyl)sulfanyl]piperidin-1-yl}-4-(1H-1,2,3,4-tetrazol-1-yl)butan-1-one
• IUPAC传统名: 1-{4-[(3-methylphenyl)sulfanyl]piperidin-1-yl}-4-(1,2,3,4-tetrazol-1-yl)butan-1-one
• 别名: 4-[(3-methylphenyl)thio]-1-[4-(1H-tetrazol-1-yl)butanoyl]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7407433
• LogD (pH = 7.4): 1.7407435
• Log P: 1.7407435
• 摩尔折射率: 110.1087 cm^3
• 极化性: 36.857075 Å^3
• 极化表面积: 63.91 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: 4
• 质子供体: 0
• Log P: 2.67
• LOG S: -4.0
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 6